4-O-hexyl 1-O-octyl 2-methylidenebutanedioate

C19H34O4 — CID 174828394

IUPAC4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-10-11-13-15-23-19(21)17(3)16-18(20)22-14-12-9-7-5-2/h3-16H2,1-2H3
InChIKeyAENATPGPMGDRDW-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

About 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate

4-O-hexyl 1-O-octyl 2-methylidenebutanedioate (PubChem CID 174828394) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
PubChem CID174828394
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-10-11-13-15-23-19(21)17(3)16-18(20)22-14-12-9-7-5-2/h3-16H2,1-2H3
InChIKeyAENATPGPMGDRDW-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
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'}

Analyze 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate 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

dioctacosyl 2-methylidenebutanedioate
CID 175314352
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292

Frequently Asked Questions

What is the IUPAC name of 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate (CID 174828394) is 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate?
The InChIKey is AENATPGPMGDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-8-10-11-13-15-23-19(21)17(3)16-18(20)22-14-12-9-7-5-2/h3-16H2,1-2H3.
What are the key properties of 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate?
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hexyl 1-O-octyl 2-methylidenebutanedioate is sourced from PubChem (CID 174828394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).