(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal

C15H20O3 — CID 163193701

IUPAC(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
SMILESCC1=C[C@H](O)C([C@@H](C)CC/C=C(\C)C=O)=CC1=O
InChIInChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+/t11-,15-/m0/s1
InChIKeyUZLYFZDXWGWUGA-CVVUCRMCSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds5

About (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal

(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal (PubChem CID 163193701) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal.

Molecular Properties

Compound Name(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
PubChem CID163193701
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
SMILESCC1=C[C@H](O)C([C@@H](C)CC/C=C(\C)C=O)=CC1=O
InChIInChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+/t11-,15-/m0/s1
InChIKeyUZLYFZDXWGWUGA-CVVUCRMCSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
3-Hydroxy-alpha-ionone
CID 11344809
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
3-Hydroxy-8'-apo-epsilon-caroten-8'-al
CID 131752080
Pestalpolyol I
CID 132514429
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
(4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15939501
Glandulone C
CID 5317654

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal?
The IUPAC name of (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal (CID 163193701) is (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal.
What is the SMILES notation for (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal?
The canonical SMILES for (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal is CC1=C[C@H](O)C([C@@H](C)CC/C=C(\C)C=O)=CC1=O.
What is the InChIKey of (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal?
The InChIKey is UZLYFZDXWGWUGA-CVVUCRMCSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+/t11-,15-/m0/s1.
What are the key properties of (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal?
(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal has a molecular weight of 248.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal is sourced from PubChem (CID 163193701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).