(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate

C27H52O3 — CID 46913634

IUPAC(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O2.C10H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-9(2)5-4-6-10(3)7-8-11/h16H,4-15H2,1-3H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeyNVGTZUKFUZOFRV-FXRCEOBJSA-N
MW424.71 g/mol
LogP8.31
Rot. Bonds17

About (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate

(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate (PubChem CID 46913634) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
PubChem CID46913634
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O2.C10H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-9(2)5-4-6-10(3)7-8-11/h16H,4-15H2,1-3H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeyNVGTZUKFUZOFRV-FXRCEOBJSA-N
XLogP8.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764
propan-2-yl undecanoate
CID 3016538
(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
CID 174942074
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
propan-2-yl (Z)-dodec-6-enoate
CID 91750689

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate (CID 46913634) is (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate is CC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate?
The InChIKey is NVGTZUKFUZOFRV-FXRCEOBJSA-N. The full InChI is InChI=1S/C17H34O2.C10H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-9(2)5-4-6-10(3)7-8-11/h16H,4-15H2,1-3H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate?
(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate has a molecular weight of 424.71 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate is sourced from PubChem (CID 46913634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).