(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol

C13H24O2 — CID 59949973

IUPAC(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H24O2/c1-5-11(6-2)15-12-8-9(3)7-10(4)13(12)14/h8,10-14H,5-7H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyPQFMJNRBGDQFGW-RTXFEEFZSA-N
MW212.33 g/mol
LogP2.91
Rot. Bonds4

About (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol

(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol (PubChem CID 59949973) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol
PubChem CID59949973
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H24O2/c1-5-11(6-2)15-12-8-9(3)7-10(4)13(12)14/h8,10-14H,5-7H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyPQFMJNRBGDQFGW-RTXFEEFZSA-N
XLogP2.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
(1R,5R,6R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
CID 58047989
[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid
CID 143771112
(3R,4S)-3-ethyl-1,4-dimethylcyclopentene
CID 163464724
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
CID 90367055
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 22328043
tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 126608516
(2R,3R,4S,5R)-2-pentan-3-yloxyoxane-3,4,5-triol
CID 70508112
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one
CID 126608531

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol?
The IUPAC name of (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol (CID 59949973) is (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol is CCC(CC)O[C@@H]1C=C(C)C[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol?
The InChIKey is PQFMJNRBGDQFGW-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-11(6-2)15-12-8-9(3)7-10(4)13(12)14/h8,10-14H,5-7H2,1-4H3/t10-,12-,13+/m1/s1.
What are the key properties of (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol?
(1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol has a molecular weight of 212.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-ol is sourced from PubChem (CID 59949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).