4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol

C21H33NO — CID 123283274

IUPAC4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol
SMILESC=C1C(=CC)CN(C)CC2CC(O)CCC12CC(C)=CC=CC
InChIInChI=1S/C21H33NO/c1-6-8-9-16(3)13-21-11-10-20(23)12-19(21)15-22(5)14-18(7-2)17(21)4/h6-9,19-20,23H,4,10-15H2,1-3,5H3
InChIKeyKGVGXVKCTGZGKF-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.49
Rot. Bonds3

About 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol

4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol (PubChem CID 123283274) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol.

Molecular Properties

Compound Name4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol
PubChem CID123283274
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol
SMILESC=C1C(=CC)CN(C)CC2CC(O)CCC12CC(C)=CC=CC
InChIInChI=1S/C21H33NO/c1-6-8-9-16(3)13-21-11-10-20(23)12-19(21)15-22(5)14-18(7-2)17(21)4/h6-9,19-20,23H,4,10-15H2,1-3,5H3
InChIKeyKGVGXVKCTGZGKF-UHFFFAOYSA-N
XLogP4.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,10S,13R,17R)-17-[(2S)-1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 9978892
2-Ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol
CID 123749245
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144250

Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol?
The IUPAC name of 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol (CID 123283274) is 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol.
What is the SMILES notation for 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol?
The canonical SMILES for 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol is C=C1C(=CC)CN(C)CC2CC(O)CCC12CC(C)=CC=CC.
What is the InChIKey of 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol?
The InChIKey is KGVGXVKCTGZGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-6-8-9-16(3)13-21-11-10-20(23)12-19(21)15-22(5)14-18(7-2)17(21)4/h6-9,19-20,23H,4,10-15H2,1-3,5H3.
What are the key properties of 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol?
4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol has a molecular weight of 315.50 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol is sourced from PubChem (CID 123283274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).