2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol

C36H64O4 — CID 173267101

IUPAC2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
SMILESC=C(C)[C@@H]1CC[C@]1(C)CCO.CC1(C)CCC/C(=C/CO)C1.CC1(C)CCCC(=CC=O)C1.CCC/C=C/CO
InChIInChI=1S/2C10H18O.C10H16O.C6H12O/c1-8(2)9-4-5-10(9,3)6-7-11;2*1-10(2)6-3-4-9(8-10)5-7-11;1-2-3-4-5-6-7/h9,11H,1,4-7H2,2-3H3;5,11H,3-4,6-8H2,1-2H3;5,7H,3-4,6,8H2,1-2H3;4-5,7H,2-3,6H2,1H3/b;9-5-;;5-4+/t9-,10+;;;/m0.../s1
InChIKeyFJFDOIDWHOEQQN-GOSLQGBUSA-N
MW560.90 g/mol
LogP8.91
Rot. Bonds8

About 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol

2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol (PubChem CID 173267101) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
PubChem CID173267101
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
SMILESC=C(C)[C@@H]1CC[C@]1(C)CCO.CC1(C)CCC/C(=C/CO)C1.CC1(C)CCCC(=CC=O)C1.CCC/C=C/CO
InChIInChI=1S/2C10H18O.C10H16O.C6H12O/c1-8(2)9-4-5-10(9,3)6-7-11;2*1-10(2)6-3-4-9(8-10)5-7-11;1-2-3-4-5-6-7/h9,11H,1,4-7H2,2-3H3;5,11H,3-4,6-8H2,1-2H3;5,7H,3-4,6,8H2,1-2H3;4-5,7H,2-3,6H2,1H3/b;9-5-;;5-4+/t9-,10+;;;/m0.../s1
InChIKeyFJFDOIDWHOEQQN-GOSLQGBUSA-N
XLogP8.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163107715
acetic acid;(Z)-hex-2-en-1-ol
CID 170839903
(E)-hex-2-en-1-ol;hydrochloride
CID 141009996
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 11004324
3-(3,3-dimethylcyclopentylidene)propan-1-amine
CID 80700174
2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde
CID 14567374
cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 10632182
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
1,1-dimethylcyclohexane;pent-1-ene;propane
CID 143331368
(2E,5E)-nona-2,5-dien-1-ol
CID 12773963
1-butyl-2-methylidenecyclopentan-1-ol
CID 11469189

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol?
The IUPAC name of 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol (CID 173267101) is 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol.
What is the SMILES notation for 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol?
The canonical SMILES for 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol is C=C(C)[C@@H]1CC[C@]1(C)CCO.CC1(C)CCC/C(=C/CO)C1.CC1(C)CCCC(=CC=O)C1.CCC/C=C/CO.
What is the InChIKey of 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol?
The InChIKey is FJFDOIDWHOEQQN-GOSLQGBUSA-N. The full InChI is InChI=1S/2C10H18O.C10H16O.C6H12O/c1-8(2)9-4-5-10(9,3)6-7-11;2*1-10(2)6-3-4-9(8-10)5-7-11;1-2-3-4-5-6-7/h9,11H,1,4-7H2,2-3H3;5,11H,3-4,6-8H2,1-2H3;5,7H,3-4,6,8H2,1-2H3;4-5,7H,2-3,6H2,1H3/b;9-5-;;5-4+/t9-,10+;;;/m0.../s1.
What are the key properties of 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol?
2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol has a molecular weight of 560.90 g/mol, XLogP of 8.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol is sourced from PubChem (CID 173267101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).