methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate

C16H28O3 — CID 14396629

IUPACmethyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@@H](C)C[C@H](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/t12-,13-,15+/m0/s1
InChIKeyKVQQCXYORPHUQU-KCQAQPDRSA-N
MW268.40 g/mol
LogP3.32
Rot. Bonds6

About methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate (PubChem CID 14396629) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate
PubChem CID14396629
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@@H](C)C[C@H](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/t12-,13-,15+/m0/s1
InChIKeyKVQQCXYORPHUQU-KCQAQPDRSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate (CID 14396629) is methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@H]([C@@H](C)C[C@H](O)CC(C)C)CC1.
What is the InChIKey of methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate?
The InChIKey is KVQQCXYORPHUQU-KCQAQPDRSA-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/t12-,13-,15+/m0/s1.
What are the key properties of methyl (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(2S,4R)-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 (4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 14396629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).