acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene

C16H28O — CID 142081315

IUPACacetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
SMILESCC(C)=CCCC1=C[C@H](C)[C@H](C)CC1.CC=O
InChIInChI=1S/C14H24.C2H4O/c1-11(2)6-5-7-14-9-8-12(3)13(4)10-14;1-2-3/h6,10,12-13H,5,7-9H2,1-4H3;2H,1H3/t12-,13+;/m1./s1
InChIKeyXCNVFOJUFZUUPU-KZCZEQIWSA-N
MW236.40 g/mol
LogP4.93
Rot. Bonds3

About acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene

acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene (PubChem CID 142081315) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene.

Molecular Properties

Compound Nameacetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
PubChem CID142081315
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Nameacetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
SMILESCC(C)=CCCC1=C[C@H](C)[C@H](C)CC1.CC=O
InChIInChI=1S/C14H24.C2H4O/c1-11(2)6-5-7-14-9-8-12(3)13(4)10-14;1-2-3/h6,10,12-13H,5,7-9H2,1-4H3;2H,1H3/t12-,13+;/m1./s1
InChIKeyXCNVFOJUFZUUPU-KZCZEQIWSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.93
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

(5S,10R)-10-methyl-8-(4-methylpent-3-enyl)spiro[4.5]dec-8-en-4-one
CID 134971316
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
6-methyl-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858674
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
CID 67458184
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid
CID 162436791
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formaldehyde
CID 162436799
ethane;1-(4-methylpent-3-enyl)cyclohexene
CID 142984227
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene?
The IUPAC name of acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene (CID 142081315) is acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene.
What is the SMILES notation for acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene?
The canonical SMILES for acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene is CC(C)=CCCC1=C[C@H](C)[C@H](C)CC1.CC=O.
What is the InChIKey of acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene?
The InChIKey is XCNVFOJUFZUUPU-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H24.C2H4O/c1-11(2)6-5-7-14-9-8-12(3)13(4)10-14;1-2-3/h6,10,12-13H,5,7-9H2,1-4H3;2H,1H3/t12-,13+;/m1./s1.
What are the key properties of acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene?
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene has a molecular weight of 236.40 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene is sourced from PubChem (CID 142081315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).