5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one

C17H28O2 — CID 91262679

IUPAC5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one
SMILESCC(=O)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C17H28O2/c1-12-7-8-15-9-11-17(4,10-5-6-13(2)18)19-16(15)14(12)3/h7-8,12,14-16H,5-6,9-11H2,1-4H3
InChIKeyIYDHLQYNCDRALL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.14
Rot. Bonds4

About 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one

5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one (PubChem CID 91262679) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one.

Molecular Properties

Compound Name5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one
PubChem CID91262679
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one
SMILESCC(=O)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C17H28O2/c1-12-7-8-15-9-11-17(4,10-5-6-13(2)18)19-16(15)14(12)3/h7-8,12,14-16H,5-6,9-11H2,1-4H3
InChIKeyIYDHLQYNCDRALL-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one with MolForge

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Related Compounds

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6,8-diethyl-5-methyl-9-[2-methyl-3-[(Z)-pent-3-en-2-yl]oxiran-2-yl]decane-3,7-dione
CID 57640946
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Frequently Asked Questions

What is the IUPAC name of 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one?
The IUPAC name of 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one (CID 91262679) is 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one.
What is the SMILES notation for 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one?
The canonical SMILES for 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one is CC(=O)CCCC1(C)CCC2C=CC(C)C(C)C2O1.
What is the InChIKey of 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one?
The InChIKey is IYDHLQYNCDRALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-8-15-9-11-17(4,10-5-6-13(2)18)19-16(15)14(12)3/h7-8,12,14-16H,5-6,9-11H2,1-4H3.
What are the key properties of 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one?
5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)pentan-2-one is sourced from PubChem (CID 91262679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).