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

C16H28O2 — CID 13229578

IUPAC[(3S,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
InChIInChI=1S/C16H28O2/c1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h6,14,16H,1-2,7-12H2,3-5H3/t14-,16+/m0/s1
InChIKeyUJJKWQRTTYLTQL-GOEBONIOSA-N
MW252.40 g/mol
LogP4.51
Rot. Bonds10

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

[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate (PubChem CID 13229578) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate.

Molecular Properties

Compound Name[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate
PubChem CID13229578
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(3S,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
InChIInChI=1S/C16H28O2/c1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h6,14,16H,1-2,7-12H2,3-5H3/t14-,16+/m0/s1
InChIKeyUJJKWQRTTYLTQL-GOEBONIOSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The IUPAC name of [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate (CID 13229578) is [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate.
What is the SMILES notation for [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The canonical SMILES for [(3S,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.
What is the InChIKey of [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
The InChIKey is UJJKWQRTTYLTQL-GOEBONIOSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h6,14,16H,1-2,7-12H2,3-5H3/t14-,16+/m0/s1.
What are the key properties of [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate?
[(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate has a molecular weight of 252.40 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-methyl-6-prop-1-en-2-yldec-9-enyl] acetate is sourced from PubChem (CID 13229578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).