(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal

C14H24O2 — CID 134890151

IUPAC(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal
SMILESCCCC/C(=C\C=O)C(O)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h10-12,14,16H,2-9H2,1H3/b13-10+
InChIKeyWFHXHGCIBZGYIS-JLHYYAGUSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds6

About (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal

(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal (PubChem CID 134890151) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal.

Molecular Properties

Compound Name(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal
PubChem CID134890151
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal
SMILESCCCC/C(=C\C=O)C(O)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h10-12,14,16H,2-9H2,1H3/b13-10+
InChIKeyWFHXHGCIBZGYIS-JLHYYAGUSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 131752167
rac all-trans 4-Hydroxy Retinal
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(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
Glandulone C
CID 5317654
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181
4-Hydroxyretinal
CID 6443306
(2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S)-5,9,13-trihydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal
CID 172471128
Eucamalol
CID 192578
(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 10950586
(3R,4R)-3-Hydroxy-4-isopropylcyclohex-1-ene-1-carbaldehyde
CID 91884957
Phellinulin K
CID 146684162
(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162870578

Frequently Asked Questions

What is the IUPAC name of (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal?
The IUPAC name of (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal (CID 134890151) is (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal.
What is the SMILES notation for (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal?
The canonical SMILES for (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal is CCCC/C(=C\C=O)C(O)C1CCCCC1.
What is the InChIKey of (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal?
The InChIKey is WFHXHGCIBZGYIS-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H24O2/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h10-12,14,16H,2-9H2,1H3/b13-10+.
What are the key properties of (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal?
(E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal has a molecular weight of 224.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[cyclohexyl(hydroxy)methyl]hept-2-enal is sourced from PubChem (CID 134890151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).