(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol

C10H18O2 — CID 10464738

IUPAC(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol
SMILESC=C(C)[C@@H]1C[C@H](O)C(C)(C)[C@@H]1O
InChIInChI=1S/C10H18O2/c1-6(2)7-5-8(11)10(3,4)9(7)12/h7-9,11-12H,1,5H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyFQVIPBCTNBRSQH-XHNCKOQMSA-N
MW170.25 g/mol
LogP1.33
Rot. Bonds1

About (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol

(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol (PubChem CID 10464738) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol
PubChem CID10464738
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol
SMILESC=C(C)[C@@H]1C[C@H](O)C(C)(C)[C@@H]1O
InChIInChI=1S/C10H18O2/c1-6(2)7-5-8(11)10(3,4)9(7)12/h7-9,11-12H,1,5H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyFQVIPBCTNBRSQH-XHNCKOQMSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.33
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

(1S,2S,4R)-4-cycloheptyl-2-(fluoromethyl)-2-(hydroxymethyl)-3-methylidenecyclopentan-1-ol
CID 154935540
(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol
CID 162713264
2-Methyl-5-prop-1-en-2-ylcyclopentan-1-ol
CID 12835432
trans-(1R,2S)-4,4-dimethyl-2-prop-1-en-2-ylcyclopentan-1-ol
CID 11084100
2-Allyl-2-methylcyclopentane-1,3-diol
CID 130122188
1-(4,4-Dimethyl-2-methylidenecyclopentyl)hexan-1-ol
CID 134906309
trans-(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentan-1-ol
CID 135044254
(1R,2S,4R)-2-[(1R)-1-hydroxypropyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-ol
CID 139125528
4-(2,4-Dihydroxy-2,5,5-trimethylcyclopentylidene)but-3-en-2-ol
CID 15713909
5-(3-Hydroxypent-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
CID 15713910
5-(3-Hydroxyhex-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
CID 15713911
5-(3-Hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
CID 15713912

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol (CID 10464738) is (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol is C=C(C)[C@@H]1C[C@H](O)C(C)(C)[C@@H]1O.
What is the InChIKey of (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol?
The InChIKey is FQVIPBCTNBRSQH-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H18O2/c1-6(2)7-5-8(11)10(3,4)9(7)12/h7-9,11-12H,1,5H2,2-4H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol?
(1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentane-1,3-diol is sourced from PubChem (CID 10464738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).