3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate

C20H38O2 — CID 56936011

IUPAC3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CC(C)CCCC(C)C
InChIInChI=1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3
InChIKeyBKDMRKWDXFGRBC-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.15
Rot. Bonds12

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

3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate (PubChem CID 56936011) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate
PubChem CID56936011
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CC(C)CCCC(C)C
InChIInChI=1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3
InChIKeyBKDMRKWDXFGRBC-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.15
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
Citronellyl valerate
CID 61416
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672
Citronellyl dodecanoate
CID 21263168
Lauryl Oleate
CID 6437535
Chaulmoogric acid ethyl ester
CID 23615635

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate (CID 56936011) is 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate is CC(C)=CCCC(C)CCOC(=O)CC(C)CCCC(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate?
The InChIKey is BKDMRKWDXFGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate?
3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate has a molecular weight of 310.52 g/mol, XLogP of 6.15, 12 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-dimethyloctanoate is sourced from PubChem (CID 56936011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).