[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene

C27H44 — CID 11257173

IUPAC[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene
SMILESCCCCCC/C(=C/C(CCCCCC)=C(\C)c1ccccc1)CCCC
InChIInChI=1S/C27H44/c1-5-8-11-14-19-25(18-10-7-3)23-27(22-15-12-9-6-2)24(4)26-20-16-13-17-21-26/h13,16-17,20-21,23H,5-12,14-15,18-19,22H2,1-4H3/b25-23+,27-24+
InChIKeyBPJQKXUMPFLZLI-STPBDFRUSA-N
MW368.65 g/mol
LogP9.52
Rot. Bonds15

About [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene

[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene (PubChem CID 11257173) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene
PubChem CID11257173
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene
SMILESCCCCCC/C(=C/C(CCCCCC)=C(\C)c1ccccc1)CCCC
InChIInChI=1S/C27H44/c1-5-8-11-14-19-25(18-10-7-3)23-27(22-15-12-9-6-2)24(4)26-20-16-13-17-21-26/h13,16-17,20-21,23H,5-12,14-15,18-19,22H2,1-4H3/b25-23+,27-24+
InChIKeyBPJQKXUMPFLZLI-STPBDFRUSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(1-phenylethylidene)heptadecanal
CID 142767247
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
5-phenacylidenenonanal
CID 71404073
(2-hexyl-1-iodo-4-phenyldeca-1,3-dienyl)-trimethylsilane
CID 71417747
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724
1-phenylheptadecan-1-one
CID 577626
benzoic acid;octan-2-one
CID 174815510
[(E)-hept-2-en-3-yl]benzene
CID 14568345
[(Z)-non-3-en-4-yl]benzene
CID 101008148
N-(3-phenylbut-2-en-2-yl)dodecan-1-amine
CID 157062948
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
[(Z)-1-methoxytridec-1-en-2-yl]benzene
CID 101375240

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene?
The IUPAC name of [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene (CID 11257173) is [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene.
What is the SMILES notation for [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene?
The canonical SMILES for [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene is CCCCCC/C(=C/C(CCCCCC)=C(\C)c1ccccc1)CCCC.
What is the InChIKey of [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene?
The InChIKey is BPJQKXUMPFLZLI-STPBDFRUSA-N. The full InChI is InChI=1S/C27H44/c1-5-8-11-14-19-25(18-10-7-3)23-27(22-15-12-9-6-2)24(4)26-20-16-13-17-21-26/h13,16-17,20-21,23H,5-12,14-15,18-19,22H2,1-4H3/b25-23+,27-24+.
What are the key properties of [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene?
[(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene has a molecular weight of 368.65 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-butyl-3-hexylundeca-2,4-dien-2-yl]benzene is sourced from PubChem (CID 11257173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).