(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde

C20H31NO3 — CID 129162589

IUPAC(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde
SMILESCC12CCC(N=O)C/C1=C/CCCC1(C)C(CC2)CCC1(O)C=O
InChIInChI=1S/C20H31NO3/c1-18-10-6-15-7-12-20(23,14-22)19(15,2)9-4-3-5-16(18)13-17(21-24)8-11-18/h5,14-15,17,23H,3-4,6-13H2,1-2H3/b16-5-
InChIKeyDGXWHQCPOKOVCA-BNCCVWRVSA-N
MW333.47 g/mol
LogP4.55
Rot. Bonds2

About (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde

(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde (PubChem CID 129162589) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde.

Molecular Properties

Compound Name(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde
PubChem CID129162589
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde
SMILESCC12CCC(N=O)C/C1=C/CCCC1(C)C(CC2)CCC1(O)C=O
InChIInChI=1S/C20H31NO3/c1-18-10-6-15-7-12-20(23,14-22)19(15,2)9-4-3-5-16(18)13-17(21-24)8-11-18/h5,14-15,17,23H,3-4,6-13H2,1-2H3/b16-5-
InChIKeyDGXWHQCPOKOVCA-BNCCVWRVSA-N
XLogP4.55
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde?
The IUPAC name of (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde (CID 129162589) is (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde.
What is the SMILES notation for (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde?
The canonical SMILES for (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde is CC12CCC(N=O)C/C1=C/CCCC1(C)C(CC2)CCC1(O)C=O.
What is the InChIKey of (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde?
The InChIKey is DGXWHQCPOKOVCA-BNCCVWRVSA-N. The full InChI is InChI=1S/C20H31NO3/c1-18-10-6-15-7-12-20(23,14-22)19(15,2)9-4-3-5-16(18)13-17(21-24)8-11-18/h5,14-15,17,23H,3-4,6-13H2,1-2H3/b16-5-.
What are the key properties of (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde?
(12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde has a molecular weight of 333.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-7-hydroxy-1,8-dimethyl-15-nitrosotricyclo[11.4.0.04,8]heptadec-12-ene-7-carbaldehyde is sourced from PubChem (CID 129162589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).