3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate

C20H36O2 — CID 3086155

IUPAC3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3
InChIKeyHUZXZYWMBWQTNX-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.07
Rot. Bonds11

About 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate

3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate (PubChem CID 3086155) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
PubChem CID3086155
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3
InChIKeyHUZXZYWMBWQTNX-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
CID 140930223

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate (CID 3086155) is 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CCOC(=O)CC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate?
The InChIKey is HUZXZYWMBWQTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate?
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate has a molecular weight of 308.51 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 3086155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).