hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C21H38O2 — CID 21437505

IUPAChexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCCCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C21H38O2/c1-6-7-8-9-16-23-21(22)17-20(5)15-11-14-19(4)13-10-12-18(2)3/h11,15,17-19H,6-10,12-14,16H2,1-5H3/b15-11+,20-17+
InChIKeyPSYQTBZJHHEJBZ-FHLMLCIISA-N
MW322.53 g/mol
LogP6.46
Rot. Bonds13

About hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21437505) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namehexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21437505
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Namehexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCCCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C21H38O2/c1-6-7-8-9-16-23-21(22)17-20(5)15-11-14-19(4)13-10-12-18(2)3/h11,15,17-19H,6-10,12-14,16H2,1-5H3/b15-11+,20-17+
InChIKeyPSYQTBZJHHEJBZ-FHLMLCIISA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(Z)-5-methylundec-2-enoic acid
CID 155211364
(2E)-3,7,11-trimethyldodeca-2,4-diene
CID 175358855
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
bis(11-methyldodecyl) 2-butylbut-2-enedioate
CID 141031060
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21437505) is hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CCCCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is PSYQTBZJHHEJBZ-FHLMLCIISA-N. The full InChI is InChI=1S/C21H38O2/c1-6-7-8-9-16-23-21(22)17-20(5)15-11-14-19(4)13-10-12-18(2)3/h11,15,17-19H,6-10,12-14,16H2,1-5H3/b15-11+,20-17+.
What are the key properties of hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 322.53 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).