butyl 2-methylidenedecanoate;nitrous acid

C15H29NO4 — CID 174807118

IUPACbutyl 2-methylidenedecanoate;nitrous acid
SMILESC=C(CCCCCCCC)C(=O)OCCCC.O=NO
InChIInChI=1S/C15H28O2.HNO2/c1-4-6-8-9-10-11-12-14(3)15(16)17-13-7-5-2;2-1-3/h3-13H2,1-2H3;(H,2,3)
InChIKeyCJDZVPBMHFMMCM-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.78
Rot. Bonds11

About butyl 2-methylidenedecanoate;nitrous acid

butyl 2-methylidenedecanoate;nitrous acid (PubChem CID 174807118) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is butyl 2-methylidenedecanoate;nitrous acid.

Molecular Properties

Compound Namebutyl 2-methylidenedecanoate;nitrous acid
PubChem CID174807118
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namebutyl 2-methylidenedecanoate;nitrous acid
SMILESC=C(CCCCCCCC)C(=O)OCCCC.O=NO
InChIInChI=1S/C15H28O2.HNO2/c1-4-6-8-9-10-11-12-14(3)15(16)17-13-7-5-2;2-1-3/h3-13H2,1-2H3;(H,2,3)
InChIKeyCJDZVPBMHFMMCM-UHFFFAOYSA-N
XLogP4.78
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 2-methylidenedecanoate;nitrous acid with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
ethyl 2-methylideneicosanoate
CID 22336431
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
ethene;ethyl 2-methylideneoctanoate
CID 87556875
3-methylbutyl 2-methylideneoctanoate
CID 174563366

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidenedecanoate;nitrous acid?
The IUPAC name of butyl 2-methylidenedecanoate;nitrous acid (CID 174807118) is butyl 2-methylidenedecanoate;nitrous acid.
What is the SMILES notation for butyl 2-methylidenedecanoate;nitrous acid?
The canonical SMILES for butyl 2-methylidenedecanoate;nitrous acid is C=C(CCCCCCCC)C(=O)OCCCC.O=NO.
What is the InChIKey of butyl 2-methylidenedecanoate;nitrous acid?
The InChIKey is CJDZVPBMHFMMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.HNO2/c1-4-6-8-9-10-11-12-14(3)15(16)17-13-7-5-2;2-1-3/h3-13H2,1-2H3;(H,2,3).
What are the key properties of butyl 2-methylidenedecanoate;nitrous acid?
butyl 2-methylidenedecanoate;nitrous acid has a molecular weight of 287.40 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidenedecanoate;nitrous acid is sourced from PubChem (CID 174807118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).