2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene

C28H44 — CID 165127155

IUPAC2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene
SMILESC=C(/C=C\C)C(=C)c1cc(CC(C)CCCCCCCCC)ccc1C(C)C
InChIInChI=1S/C28H44/c1-8-10-11-12-13-14-15-17-23(5)20-26-18-19-27(22(3)4)28(21-26)25(7)24(6)16-9-2/h9,16,18-19,21-23H,6-8,10-15,17,20H2,1-5H3/b16-9-
InChIKeyLLAVETQQHZUHBR-SXGWCWSVSA-N
MW380.66 g/mol
LogP9.27
Rot. Bonds14

About 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene

2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene (PubChem CID 165127155) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene
PubChem CID165127155
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene
SMILESC=C(/C=C\C)C(=C)c1cc(CC(C)CCCCCCCCC)ccc1C(C)C
InChIInChI=1S/C28H44/c1-8-10-11-12-13-14-15-17-23(5)20-26-18-19-27(22(3)4)28(21-26)25(7)24(6)16-9-2/h9,16,18-19,21-23H,6-8,10-15,17,20H2,1-5H3/b16-9-
InChIKeyLLAVETQQHZUHBR-SXGWCWSVSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 59.27
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

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CID 57171875

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene?
The IUPAC name of 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene (CID 165127155) is 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene.
What is the SMILES notation for 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene?
The canonical SMILES for 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene is C=C(/C=C\C)C(=C)c1cc(CC(C)CCCCCCCCC)ccc1C(C)C.
What is the InChIKey of 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene?
The InChIKey is LLAVETQQHZUHBR-SXGWCWSVSA-N. The full InChI is InChI=1S/C28H44/c1-8-10-11-12-13-14-15-17-23(5)20-26-18-19-27(22(3)4)28(21-26)25(7)24(6)16-9-2/h9,16,18-19,21-23H,6-8,10-15,17,20H2,1-5H3/b16-9-.
What are the key properties of 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene?
2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene has a molecular weight of 380.66 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene is sourced from PubChem (CID 165127155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).