7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one

C17H30O2 — CID 146185964

IUPAC7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
SMILESCCCCCCC1(C)CCC2C(C)CC(=O)OC2C1
InChIInChI=1S/C17H30O2/c1-4-5-6-7-9-17(3)10-8-14-13(2)11-16(18)19-15(14)12-17/h13-15H,4-12H2,1-3H3
InChIKeyVYDXRJNZBAAXAF-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.71
Rot. Bonds5

About 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one

7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one (PubChem CID 146185964) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one.

Molecular Properties

Compound Name7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
PubChem CID146185964
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
SMILESCCCCCCC1(C)CCC2C(C)CC(=O)OC2C1
InChIInChI=1S/C17H30O2/c1-4-5-6-7-9-17(3)10-8-14-13(2)11-16(18)19-15(14)12-17/h13-15H,4-12H2,1-3H3
InChIKeyVYDXRJNZBAAXAF-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146182288
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 156623896
(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 158087111
1-butyl-1,3-dimethylcyclopentane
CID 123273889
1-methyl-1-pentylcyclopropane
CID 524644
1,3-dimethyl-1-pentylcyclobutane;ethane
CID 171802014
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146605
4-dodecyloxetan-2-one
CID 90110174
2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The IUPAC name of 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one (CID 146185964) is 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one.
What is the SMILES notation for 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The canonical SMILES for 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one is CCCCCCC1(C)CCC2C(C)CC(=O)OC2C1.
What is the InChIKey of 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The InChIKey is VYDXRJNZBAAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-5-6-7-9-17(3)10-8-14-13(2)11-16(18)19-15(14)12-17/h13-15H,4-12H2,1-3H3.
What are the key properties of 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one has a molecular weight of 266.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one is sourced from PubChem (CID 146185964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).