2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate

C20H34O3 — CID 140637121

IUPAC2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
SMILESCC/C=C\C/C=C\C/C=C\CCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H34O3/c1-6-7-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(2)3)18(4)5/h7-8,10-11,13-14,17-19H,6,9,12,15-16H2,1-5H3/b8-7-,11-10-,14-13-
InChIKeyGCUAWQKNUGSDDY-JPFHKJGASA-N
MW322.49 g/mol
LogP6.07
Rot. Bonds11

About 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate

2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate (PubChem CID 140637121) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
PubChem CID140637121
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
SMILESCC/C=C\C/C=C\C/C=C\CCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H34O3/c1-6-7-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(2)3)18(4)5/h7-8,10-11,13-14,17-19H,6,9,12,15-16H2,1-5H3/b8-7-,11-10-,14-13-
InChIKeyGCUAWQKNUGSDDY-JPFHKJGASA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate with MolForge

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Related Compounds

2,4-dimethylpentan-3-yl [(E)-pent-2-enyl] carbonate
CID 118654590
2,4-dimethylpentan-3-yl [(Z)-octadec-9-enyl] carbonate
CID 58356944
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
CID 140616883
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(3Z,8Z)-tetradeca-3,8,11-trienyl] acetate
CID 150495020
nona-3,6-dienyl butanoate
CID 175586179
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
CID 91692546
2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid
CID 87561638
2,4-dimethylpentan-3-yl (E)-oct-5-enoate
CID 140637119
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid
CID 91579093

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate?
The IUPAC name of 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate (CID 140637121) is 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate is CC/C=C\C/C=C\C/C=C\CCOC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate?
The InChIKey is GCUAWQKNUGSDDY-JPFHKJGASA-N. The full InChI is InChI=1S/C20H34O3/c1-6-7-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(2)3)18(4)5/h7-8,10-11,13-14,17-19H,6,9,12,15-16H2,1-5H3/b8-7-,11-10-,14-13-.
What are the key properties of 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate?
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate has a molecular weight of 322.49 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate is sourced from PubChem (CID 140637121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).