[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate

C21H36O2 — CID 89487006

IUPAC[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate
SMILESCC=C(C)CCC=C(C)CC(C=C(C)C)CC(C)OC(=O)CC
InChIInChI=1S/C21H36O2/c1-8-17(5)11-10-12-18(6)14-20(13-16(3)4)15-19(7)23-21(22)9-2/h8,12-13,19-20H,9-11,14-15H2,1-7H3
InChIKeyQNGFRLCFPWOZQT-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.38
Rot. Bonds10

About [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate

[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate (PubChem CID 89487006) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate.

Molecular Properties

Compound Name[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate
PubChem CID89487006
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate
SMILESCC=C(C)CCC=C(C)CC(C=C(C)C)CC(C)OC(=O)CC
InChIInChI=1S/C21H36O2/c1-8-17(5)11-10-12-18(6)14-20(13-16(3)4)15-19(7)23-21(22)9-2/h8,12-13,19-20H,9-11,14-15H2,1-7H3
InChIKeyQNGFRLCFPWOZQT-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.38
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

[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
6-methylhept-5-en-2-yl propanoate
CID 3020294
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
3,7,11-trimethyltrideca-2,6,10-triene
CID 54049885
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
ethane;(2E,6E,10E)-3,6,10-trimethyltrideca-2,6,10-triene
CID 145317511
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
(2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid
CID 91054428
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958

Frequently Asked Questions

What is the IUPAC name of [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate?
The IUPAC name of [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate (CID 89487006) is [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate.
What is the SMILES notation for [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate?
The canonical SMILES for [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate is CC=C(C)CCC=C(C)CC(C=C(C)C)CC(C)OC(=O)CC.
What is the InChIKey of [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate?
The InChIKey is QNGFRLCFPWOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-17(5)11-10-12-18(6)14-20(13-16(3)4)15-19(7)23-21(22)9-2/h8,12-13,19-20H,9-11,14-15H2,1-7H3.
What are the key properties of [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate?
[6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate has a molecular weight of 320.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-dimethyl-4-(2-methylprop-1-enyl)dodeca-6,10-dien-2-yl] propanoate is sourced from PubChem (CID 89487006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).