ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate

C13H22O3 — CID 10878870

IUPACethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C13H22O3/c1-5-16-12(15)8-10-9(2)6-7-11(14)13(10,3)4/h10-11,14H,2,5-8H2,1,3-4H3/t10-,11+/m1/s1
InChIKeyVXBIYPPJXUOMTF-MNOVXSKESA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds3

About ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate

ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate (PubChem CID 10878870) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate
PubChem CID10878870
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C13H22O3/c1-5-16-12(15)8-10-9(2)6-7-11(14)13(10,3)4/h10-11,14H,2,5-8H2,1,3-4H3/t10-,11+/m1/s1
InChIKeyVXBIYPPJXUOMTF-MNOVXSKESA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,9S)-9-hydroxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155543491
Ochracene A
CID 132487828
6-Ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 162984260
(3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 162984261
(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155537728
(1R,4S,5S,9S)-9-hydroxy-1-methyl-8-methylidenespiro[4.5]decane-4-carboxylic acid
CID 155553184
Phellinene acid A
CID 139584854
Phellinene acid B
CID 139584863
Phellinulin N
CID 146684165
trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
CID 11367622
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
Methyl 6-hydroxy-1,2-dimethyl-3-methylidenecyclohexane-1-carboxylate
CID 102025620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate (CID 10878870) is ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate is C=C1CC[C@H](O)C(C)(C)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate?
The InChIKey is VXBIYPPJXUOMTF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O3/c1-5-16-12(15)8-10-9(2)6-7-11(14)13(10,3)4/h10-11,14H,2,5-8H2,1,3-4H3/t10-,11+/m1/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate?
ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate is sourced from PubChem (CID 10878870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).