7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one

C26H34O2 — CID 134190948

IUPAC7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one
SMILESC=CCC/C=C/C1CCC(c2ccc3cc(CCCCC)oc(=O)c3c2)CC1
InChIInChI=1S/C26H34O2/c1-3-5-7-9-10-20-12-14-21(15-13-20)22-16-17-23-18-24(11-8-6-4-2)28-26(27)25(23)19-22/h3,9-10,16-21H,1,4-8,11-15H2,2H3/b10-9+
InChIKeyIXHQPZIHXDMHJJ-MDZDMXLPSA-N
MW378.56 g/mol
LogP7.32
Rot. Bonds9

About 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one

7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one (PubChem CID 134190948) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one.

Molecular Properties

Compound Name7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one
PubChem CID134190948
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one
SMILESC=CCC/C=C/C1CCC(c2ccc3cc(CCCCC)oc(=O)c3c2)CC1
InChIInChI=1S/C26H34O2/c1-3-5-7-9-10-20-12-14-21(15-13-20)22-16-17-23-18-24(11-8-6-4-2)28-26(27)25(23)19-22/h3,9-10,16-21H,1,4-8,11-15H2,2H3/b10-9+
InChIKeyIXHQPZIHXDMHJJ-MDZDMXLPSA-N
XLogP7.32
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793
3-but-3-enyl-7-pentoxyisochromen-1-one
CID 134190663
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-pentylnaphthalene
CID 139864116
2-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-6-pentylnaphthalene
CID 139861782
1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
CID 139861566
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678
2-ethyl-6-[4-[(E)-pent-1-enyl]cyclohexyl]naphthalene
CID 139863616
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-6-prop-2-enoxynaphthalene
CID 139862355
8-fluoro-3-nonyl-7-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]isochromen-1-one
CID 134190855
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-propylnaphthalene
CID 139863895
1,2-difluoro-3-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-7-pentylnaphthalene
CID 139860614

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one?
The IUPAC name of 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one (CID 134190948) is 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one.
What is the SMILES notation for 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one?
The canonical SMILES for 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one is C=CCC/C=C/C1CCC(c2ccc3cc(CCCCC)oc(=O)c3c2)CC1.
What is the InChIKey of 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one?
The InChIKey is IXHQPZIHXDMHJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-7-9-10-20-12-14-21(15-13-20)22-16-17-23-18-24(11-8-6-4-2)28-26(27)25(23)19-22/h3,9-10,16-21H,1,4-8,11-15H2,2H3/b10-9+.
What are the key properties of 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one?
7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one has a molecular weight of 378.56 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one is sourced from PubChem (CID 134190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).