6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene

C25H32 — CID 144940199

IUPAC6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene
SMILESC=C/C=C(C=C)/C=C/C1C=C(C(=C)CCC)C2=C(CC=C2C)CC1C
InChIInChI=1S/C25H32/c1-7-10-18(4)24-17-22(15-13-21(9-3)11-8-2)20(6)16-23-14-12-19(5)25(23)24/h8-9,11-13,15,17,20,22H,2-4,7,10,14,16H2,1,5-6H3/b15-13+,21-11+
InChIKeyWEYOTKFOWUKSIW-BKQJDDMZSA-N
MW332.53 g/mol
LogP7.43
Rot. Bonds7

About 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene

6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene (PubChem CID 144940199) has the molecular formula C25H32 and a molecular weight of 332.53 g/mol. Its IUPAC name is 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene.

Molecular Properties

Compound Name6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene
PubChem CID144940199
Molecular FormulaC25H32
Molecular Weight332.53 g/mol
Exact Mass332.25
IUPAC Name6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene
SMILESC=C/C=C(C=C)/C=C/C1C=C(C(=C)CCC)C2=C(CC=C2C)CC1C
InChIInChI=1S/C25H32/c1-7-10-18(4)24-17-22(15-13-21(9-3)11-8-2)20(6)16-23-14-12-19(5)25(23)24/h8-9,11-13,15,17,20,22H,2-4,7,10,14,16H2,1,5-6H3/b15-13+,21-11+
InChIKeyWEYOTKFOWUKSIW-BKQJDDMZSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-hepta-1,3-dien-4-yl]-3-methylcyclohexa-1,3-diene
CID 176659804
(3E,5E)-4-ethenylocta-1,3,5-triene
CID 142003848
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene
CID 143348775
1,4-dimethylpiperidine;(3Z,5Z)-4-ethenylhepta-1,3,5-triene
CID 143658609
2,3-bis(ethenyl)-5-methylcyclohexa-1,3-diene
CID 123379590
2-[(3E,5Z)-5-ethylidene-4-methylocta-1,3-dien-3-yl]-3-methylcyclohexa-1,3-diene
CID 142463304
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene
CID 143422229
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
(3E,5Z,7Z)-4-ethenylnona-1,3,5,7-tetraene
CID 155698578
3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene
CID 143743055
6-methyl-4-(3-methylidenepent-4-enyl)-3,4-dihydropyridine
CID 123172598

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene?
The IUPAC name of 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene (CID 144940199) is 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene.
What is the SMILES notation for 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene?
The canonical SMILES for 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene is C=C/C=C(C=C)/C=C/C1C=C(C(=C)CCC)C2=C(CC=C2C)CC1C.
What is the InChIKey of 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene?
The InChIKey is WEYOTKFOWUKSIW-BKQJDDMZSA-N. The full InChI is InChI=1S/C25H32/c1-7-10-18(4)24-17-22(15-13-21(9-3)11-8-2)20(6)16-23-14-12-19(5)25(23)24/h8-9,11-13,15,17,20,22H,2-4,7,10,14,16H2,1,5-6H3/b15-13+,21-11+.
What are the key properties of 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene?
6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene has a molecular weight of 332.53 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-3,7-dimethyl-4-pent-1-en-2-yl-1,6,7,8-tetrahydroazulene is sourced from PubChem (CID 144940199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).