methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate

C16H28O3 — CID 14396627

IUPACmethyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C(C)CC(O)CC(C)C)CC1
InChIInChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3
InChIKeyKVQQCXYORPHUQU-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.32
Rot. Bonds6

About methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate

methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate (PubChem CID 14396627) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate
PubChem CID14396627
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C(C)CC(O)CC(C)C)CC1
InChIInChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3
InChIKeyKVQQCXYORPHUQU-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Hydroxyisonobilin
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CID 5281428
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208
[(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 44421658
(3aR,4S,7aR)-2,3,3a,4,7,7a-Hexahydro-6-(hydroxymethyl)-5-((1S)-4-hydroxy-1-methylbutyl)-3-methylene-2-oxo-4-benzofuranyl (2Z)-2-methyl-2-butenoate
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Atranone Q
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Eunicea sesquiterpenoid 3
CID 11608497
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate (CID 14396627) is methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate is COC(=O)C1=CCC(C(C)CC(O)CC(C)C)CC1.
What is the InChIKey of methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is KVQQCXYORPHUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3.
What are the key properties of methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate?
methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 14396627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).