(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol

C24H32O2 — CID 142266380

IUPAC(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
SMILESC=C/C(=C\C=C(/C)O)C12CC3CC(C1)CC(C(/C=C\C(=C)O)=C/C)(C3)C2
InChIInChI=1S/C24H32O2/c1-5-21(9-7-17(3)25)23-12-19-11-20(13-23)15-24(14-19,16-23)22(6-2)10-8-18(4)26/h5-10,19-20,25-26H,1,4,11-16H2,2-3H3/b10-8-,17-7+,21-9+,22-6+
InChIKeyPOKXYYHVNOKIQT-CNSNDWFUSA-N
MW352.52 g/mol
LogP6.72
Rot. Bonds6

About (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol

(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol (PubChem CID 142266380) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
PubChem CID142266380
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
SMILESC=C/C(=C\C=C(/C)O)C12CC3CC(C1)CC(C(/C=C\C(=C)O)=C/C)(C3)C2
InChIInChI=1S/C24H32O2/c1-5-21(9-7-17(3)25)23-12-19-11-20(13-23)15-24(14-19,16-23)22(6-2)10-8-18(4)26/h5-10,19-20,25-26H,1,4,11-16H2,2-3H3/b10-8-,17-7+,21-9+,22-6+
InChIKeyPOKXYYHVNOKIQT-CNSNDWFUSA-N
XLogP6.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol with MolForge

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Related Compounds

(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane
CID 159352316
1-(3-methyl-1-adamantyl)hex-5-en-1-one
CID 114974744
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane
CID 162754707
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
1-[1-(1-adamantyl)ethenyl]adamantane
CID 14316817
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol
CID 155380161
N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine
CID 105004462

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol?
The IUPAC name of (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol (CID 142266380) is (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol?
The canonical SMILES for (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol is C=C/C(=C\C=C(/C)O)C12CC3CC(C1)CC(C(/C=C\C(=C)O)=C/C)(C3)C2.
What is the InChIKey of (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol?
The InChIKey is POKXYYHVNOKIQT-CNSNDWFUSA-N. The full InChI is InChI=1S/C24H32O2/c1-5-21(9-7-17(3)25)23-12-19-11-20(13-23)15-24(14-19,16-23)22(6-2)10-8-18(4)26/h5-10,19-20,25-26H,1,4,11-16H2,2-3H3/b10-8-,17-7+,21-9+,22-6+.
What are the key properties of (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol?
(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol has a molecular weight of 352.52 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 142266380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).