2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde

C15H24O — CID 550356

IUPAC2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
SMILESCC(C)=CCC1CC=C(C)C(C=O)C1(C)C
InChIInChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6-7,10,13-14H,8-9H2,1-5H3
InChIKeyHDKOUUGAWDQBBZ-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds3

About 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde

2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde (PubChem CID 550356) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
PubChem CID550356
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
SMILESCC(C)=CCC1CC=C(C)C(C=O)C1(C)C
InChIInChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6-7,10,13-14H,8-9H2,1-5H3
InChIKeyHDKOUUGAWDQBBZ-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

6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene
CID 10167700
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118
(Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 162898853
4-[5-[18-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 78410387
25-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
CID 163091162
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(Z)-4-[(1R,5R)-5-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1S,5R)-5-[(Z)-4-hydroxy-2-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylbut-2-en-1-ol
CID 154497123
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
CID 102303870
(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 171118831
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde (CID 550356) is 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde is CC(C)=CCC1CC=C(C)C(C=O)C1(C)C.
What is the InChIKey of 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde?
The InChIKey is HDKOUUGAWDQBBZ-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/h6-7,10,13-14H,8-9H2,1-5H3.
What are the key properties of 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde?
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-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 2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 550356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).