(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal

C13H20O2 — CID 134907320

IUPAC(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal
SMILESC=CC/C(=C/C=O)C(O)C1CCCCC1
InChIInChI=1S/C13H20O2/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2,9-10,12-13,15H,1,3-8H2/b11-9-
InChIKeyHVXVWMYRRCANIJ-LUAWRHEFSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds5

About (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal

(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal (PubChem CID 134907320) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal.

Molecular Properties

Compound Name(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal
PubChem CID134907320
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal
SMILESC=CC/C(=C/C=O)C(O)C1CCCCC1
InChIInChI=1S/C13H20O2/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2,9-10,12-13,15H,1,3-8H2/b11-9-
InChIKeyHVXVWMYRRCANIJ-LUAWRHEFSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-Cyclohexyl-2-buten-1-ol (c,t)
CID 5358342
4-Cyclohexyl-4-hydroxy-but-2-enoic acid
CID 5385144
Glandulone C
CID 5317654
(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal
CID 162891245
(E,6R)-6-[(1R,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal
CID 162891246
(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
CID 163193701
(E,1R)-1-cyclohexylbut-2-en-1-ol
CID 11228921
(E)-1-cyclohexyl-3-methylbut-2-ene-1,4-diol
CID 13440544
(Z)-1-cyclohexylbut-2-ene-1,4-diol
CID 13440550
(E,1S,7S)-1-cyclohexyl-3-methyloct-2-ene-1,7-diol
CID 16726168
(E,1R,7S)-1-cyclohexyl-3-methyloct-2-ene-1,7-diol
CID 16726223
(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enal
CID 101792905

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal?
The IUPAC name of (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal (CID 134907320) is (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal.
What is the SMILES notation for (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal?
The canonical SMILES for (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal is C=CC/C(=C/C=O)C(O)C1CCCCC1.
What is the InChIKey of (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal?
The InChIKey is HVXVWMYRRCANIJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2,9-10,12-13,15H,1,3-8H2/b11-9-.
What are the key properties of (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal?
(2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal has a molecular weight of 208.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[cyclohexyl(hydroxy)methyl]hexa-2,5-dienal is sourced from PubChem (CID 134907320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).