2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde

C14H20O2 — CID 134860508

IUPAC2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde
SMILESCC(C)=CCCC1=CCC(CC=O)CC1=O
InChIInChI=1S/C14H20O2/c1-11(2)4-3-5-13-7-6-12(8-9-15)10-14(13)16/h4,7,9,12H,3,5-6,8,10H2,1-2H3
InChIKeyJUTOIBDHKBINKW-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.23
Rot. Bonds5

About 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde

2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde (PubChem CID 134860508) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde
PubChem CID134860508
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde
SMILESCC(C)=CCCC1=CCC(CC=O)CC1=O
InChIInChI=1S/C14H20O2/c1-11(2)4-3-5-13-7-6-12(8-9-15)10-14(13)16/h4,7,9,12H,3,5-6,8,10H2,1-2H3
InChIKeyJUTOIBDHKBINKW-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Perillaldehyde
CID 16441
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
Perillaldehyde, (-)-
CID 2724159
Perillaldehyde, (+)-
CID 1548901
Phellandral
CID 89488
3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-
CID 103649
Carvenone
CID 10363
p-Menth-3-en-7-al
CID 15601950
(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
CID 23625545
Phellandral, (S)-
CID 11842593
alpha,4-Dimethyl-1-cyclohexene-1-acetaldehyde
CID 88425666
Cryptomerione
CID 11964091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde (CID 134860508) is 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde is CC(C)=CCCC1=CCC(CC=O)CC1=O.
What is the InChIKey of 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is JUTOIBDHKBINKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)4-3-5-13-7-6-12(8-9-15)10-14(13)16/h4,7,9,12H,3,5-6,8,10H2,1-2H3.
What are the key properties of 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde?
2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 220.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 134860508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).