2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

C12H20O — CID 146512482

IUPAC2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@H](CC=O)[C@@H](C(C)C)CC1
InChIInChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m0/s1
InChIKeyPKSGQHBXFOUGTN-NWDGAFQWSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds3

About 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (PubChem CID 146512482) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
PubChem CID146512482
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@H](CC=O)[C@@H](C(C)C)CC1
InChIInChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m0/s1
InChIKeyPKSGQHBXFOUGTN-NWDGAFQWSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellal
CID 7794
Perillaldehyde
CID 16441
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
beta-HOMOCYCLOCITRAL
CID 61124
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
Perillaldehyde, (-)-
CID 2724159
(S)-(-)-Citronellal
CID 443157
Vertonal
CID 101150
Nerone
CID 35785
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (CID 146512482) is 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is CC1=C[C@H](CC=O)[C@@H](C(C)C)CC1.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is PKSGQHBXFOUGTN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 146512482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).