hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate

C20H34O2 — CID 173099193

IUPAChexyl 11-methyl-7-methylidenedodeca-5,10-dienoate
SMILESC=C(C=CCCCC(=O)OCCCCCC)CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-5-6-7-11-17-22-20(21)16-10-8-9-14-19(4)15-12-13-18(2)3/h9,13-14H,4-8,10-12,15-17H2,1-3H3
InChIKeyREMQAAHFNWZLRC-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.14
Rot. Bonds13

About hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate

hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate (PubChem CID 173099193) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate.

Molecular Properties

Compound Namehexyl 11-methyl-7-methylidenedodeca-5,10-dienoate
PubChem CID173099193
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Namehexyl 11-methyl-7-methylidenedodeca-5,10-dienoate
SMILESC=C(C=CCCCC(=O)OCCCCCC)CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-5-6-7-11-17-22-20(21)16-10-8-9-14-19(4)15-12-13-18(2)3/h9,13-14H,4-8,10-12,15-17H2,1-3H3
InChIKeyREMQAAHFNWZLRC-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl (E)-hept-5-enoate
CID 139695885
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
tetratriacontyl icos-13-enoate
CID 166098019
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate?
The IUPAC name of hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate (CID 173099193) is hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate.
What is the SMILES notation for hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate?
The canonical SMILES for hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate is C=C(C=CCCCC(=O)OCCCCCC)CCC=C(C)C.
What is the InChIKey of hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate?
The InChIKey is REMQAAHFNWZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-5-6-7-11-17-22-20(21)16-10-8-9-14-19(4)15-12-13-18(2)3/h9,13-14H,4-8,10-12,15-17H2,1-3H3.
What are the key properties of hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate?
hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate has a molecular weight of 306.49 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 11-methyl-7-methylidenedodeca-5,10-dienoate is sourced from PubChem (CID 173099193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).