2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde

C15H24O — CID 550118

IUPAC2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(CC=C(C)C)C(C)(C)C1C=O
InChIInChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3
InChIKeyIZQBEEISLWNFIO-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds3

About 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde

2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde (PubChem CID 550118) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
PubChem CID550118
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(CC=C(C)C)C(C)(C)C1C=O
InChIInChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3
InChIKeyIZQBEEISLWNFIO-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.15
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

3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate
CID 102050761
(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane
CID 11169838
(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
CID 139588866
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
CID 144949863
2-[(1S,2S)-2-(hydroxymethyl)-2-methyl-3-methylidenecyclopentyl]acetic acid
CID 7140308
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde (CID 550118) is 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde is C=C1CCC(CC=C(C)C)C(C)(C)C1C=O.
What is the InChIKey of 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde?
The InChIKey is IZQBEEISLWNFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3.
What are the key properties of 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde?
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde has a molecular weight of 220.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde is sourced from PubChem (CID 550118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).