cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol

C7H12O2 — CID 101043296

IUPACcis-(1S,3R)-4-methylidenecyclohexane-1,3-diol
SMILESC=C1CC[C@H](O)C[C@H]1O
InChIInChI=1S/C7H12O2/c1-5-2-3-6(8)4-7(5)9/h6-9H,1-4H2/t6-,7+/m0/s1
InChIKeyDGNVHKXTWZBCHF-NKWVEPMBSA-N
MW128.17 g/mol
LogP0.45
Rot. Bonds

About cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol

cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol (PubChem CID 101043296) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3R)-4-methylidenecyclohexane-1,3-diol
PubChem CID101043296
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namecis-(1S,3R)-4-methylidenecyclohexane-1,3-diol
SMILESC=C1CC[C@H](O)C[C@H]1O
InChIInChI=1S/C7H12O2/c1-5-2-3-6(8)4-7(5)9/h6-9H,1-4H2/t6-,7+/m0/s1
InChIKeyDGNVHKXTWZBCHF-NKWVEPMBSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-methylidenecyclohexan-1-ol
CID 91313026
2-methylidene-5-propan-2-ylcyclohexan-1-ol
CID 12642437
cis-(1S,5R)-5-tert-butyl-2-methylidenecyclohexan-1-ol
CID 12027036
1-[(1R,3R)-3-hydroxy-4-methylidenecyclohexyl]ethanone
CID 15600203
(1R,2R,6S)-5-methylidenebicyclo[4.1.0]heptan-2-ol
CID 102076041
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757
cis-(1R,2R)-2-ethyl-3-methylidenecyclopentan-1-ol
CID 131103793
4-methylidenepiperidin-3-ol
CID 70262257
2-cyclohexyl-3-methylidenecyclopentan-1-ol
CID 85389440
1-methyl-7-methylidene-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecane-2,6-diol
CID 162884446
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
(3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 6441492

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol (CID 101043296) is cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol is C=C1CC[C@H](O)C[C@H]1O.
What is the InChIKey of cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol?
The InChIKey is DGNVHKXTWZBCHF-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-2-3-6(8)4-7(5)9/h6-9H,1-4H2/t6-,7+/m0/s1.
What are the key properties of cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol?
cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 101043296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).