(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde

C11H18O2 — CID 118018401

IUPAC(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde
SMILESCCC[C@@H]1CC(C=O)=C[C@H](C)C1O
InChIInChI=1S/C11H18O2/c1-3-4-10-6-9(7-12)5-8(2)11(10)13/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t8-,10+,11?/m0/s1
InChIKeyYHGRGEASJPEEHP-OZRKRLJNSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds3

About (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde

(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde (PubChem CID 118018401) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde
PubChem CID118018401
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde
SMILESCCC[C@@H]1CC(C=O)=C[C@H](C)C1O
InChIInChI=1S/C11H18O2/c1-3-4-10-6-9(7-12)5-8(2)11(10)13/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t8-,10+,11?/m0/s1
InChIKeyYHGRGEASJPEEHP-OZRKRLJNSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-beta-damascone
CID 6420999
Hydroxy-beta-cyclocitral
CID 25201359
2-Cyclopentene-1-acetaldehyde, 2-formyl-4-hydroxy-3-methyl-alpha-methylene-, (1R-trans)-
CID 3062370
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
4-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
CID 13374320
(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-8-hydroxy-6-methyl-cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 118720810
(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde
CID 10799480
7,8-Dehydronorbotryal
CID 102034774
3-Hydroxyperillaldehyde
CID 102065501
(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
CID 162936026
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 92564

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde (CID 118018401) is (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde is CCC[C@@H]1CC(C=O)=C[C@H](C)C1O.
What is the InChIKey of (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The InChIKey is YHGRGEASJPEEHP-OZRKRLJNSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-10-6-9(7-12)5-8(2)11(10)13/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t8-,10+,11?/m0/s1.
What are the key properties of (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde?
(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 118018401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).