(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde

C9H12O2 — CID 10796929

IUPAC(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde
SMILESC[C@@H]1/C=C\CC/C(C=O)=C\O1
InChIInChI=1S/C9H12O2/c1-8-4-2-3-5-9(6-10)7-11-8/h2,4,6-8H,3,5H2,1H3/b4-2-,9-7+/t8-/m1/s1
InChIKeyXZTYAABEUZYSQL-FIUYKXQPSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds1

About (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde

(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde (PubChem CID 10796929) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde.

Molecular Properties

Compound Name(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde
PubChem CID10796929
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde
SMILESC[C@@H]1/C=C\CC/C(C=O)=C\O1
InChIInChI=1S/C9H12O2/c1-8-4-2-3-5-9(6-10)7-11-8/h2,4,6-8H,3,5H2,1H3/b4-2-,9-7+/t8-/m1/s1
InChIKeyXZTYAABEUZYSQL-FIUYKXQPSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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14-methyl-1-oxacyclopentadec-12-en-2-one
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(8E,10S,14S)-10-hydroxy-14-methyl-1-oxacyclotetradec-8-en-2-one
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5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816
(5R)-5-methylcyclohexene-1-carbaldehyde
CID 54558151
cycloundeca-1,3-diene-1-carbaldehyde
CID 91339803
cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane
CID 158001133
(1E)-cyclononene-1-carbaldehyde
CID 22647283
(3aS,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde
CID 10539404
1,3-dimethylcyclohepta-1,4-diene
CID 143703321
2-methyl-1,3-dioxole-4-carbaldehyde
CID 141047298

Frequently Asked Questions

What is the IUPAC name of (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde?
The IUPAC name of (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde (CID 10796929) is (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde.
What is the SMILES notation for (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde?
The canonical SMILES for (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde is C[C@@H]1/C=C\CC/C(C=O)=C\O1.
What is the InChIKey of (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde?
The InChIKey is XZTYAABEUZYSQL-FIUYKXQPSA-N. The full InChI is InChI=1S/C9H12O2/c1-8-4-2-3-5-9(6-10)7-11-8/h2,4,6-8H,3,5H2,1H3/b4-2-,9-7+/t8-/m1/s1.
What are the key properties of (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde?
(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde is sourced from PubChem (CID 10796929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).