[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate

C64H112O8 — CID 163528965

IUPAC[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate
SMILESC=CCC[C@@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@@H](CC[C@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@H](C)CCOC(C)=O)C(=C)C
InChIInChI=1S/4C16H28O2/c4*1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h4*6,14,16H,1-2,7-12H2,3-5H3/t2*14-,16+;2*14-,16-/m1010/s1
InChIKeyDRGMQPGWKWRYAW-LGJKVLPBSA-N
MW1009.59 g/mol
LogP18.06
Rot. Bonds40

About [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate

[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate (PubChem CID 163528965) has the molecular formula C64H112O8 and a molecular weight of 1009.59 g/mol. Its IUPAC name is [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate.

Molecular Properties

Compound Name[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate
PubChem CID163528965
Molecular FormulaC64H112O8
Molecular Weight1009.59 g/mol
Exact Mass1008.84
IUPAC Name[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate
SMILESC=CCC[C@@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@@H](CC[C@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@H](C)CCOC(C)=O)C(=C)C
InChIInChI=1S/4C16H28O2/c4*1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h4*6,14,16H,1-2,7-12H2,3-5H3/t2*14-,16+;2*14-,16-/m1010/s1
InChIKeyDRGMQPGWKWRYAW-LGJKVLPBSA-N
XLogP18.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.59
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate with MolForge

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Related Compounds

[(6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate
CID 10912022
8-methyl-5-prop-1-en-2-yldec-1-ene
CID 162195902
(5S,8R)-8-methyl-5-prop-1-en-2-yldec-1-ene
CID 162701561
(6-acetyloxy-3,7-dimethyloct-7-enyl) acetate
CID 14267230
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
hex-5-enyl acetate
CID 537536
3-(bromomethyl)-2-methylhepta-1,6-diene
CID 15714449
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
(6,7-dihydroxy-3,7-dimethyloctyl) acetate
CID 14733968
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
CID 45141058

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The IUPAC name of [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate (CID 163528965) is [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate.
What is the SMILES notation for [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The canonical SMILES for [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate is C=CCC[C@@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@@H](CC[C@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@@H](C)CCOC(C)=O)C(=C)C.C=CCC[C@H](CC[C@H](C)CCOC(C)=O)C(=C)C.
What is the InChIKey of [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The InChIKey is DRGMQPGWKWRYAW-LGJKVLPBSA-N. The full InChI is InChI=1S/4C16H28O2/c4*1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h4*6,14,16H,1-2,7-12H2,3-5H3/t2*14-,16+;2*14-,16-/m1010/s1.
What are the key properties of [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
[(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate has a molecular weight of 1009.59 g/mol, XLogP of 18.06, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6S)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate;[(3R,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate is sourced from PubChem (CID 163528965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).