3-tetradecoxycarbonylbut-3-enoic acid

C19H34O4 — CID 54295681

IUPAC3-tetradecoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-19(22)17(2)16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKeySAPXAGDQAQFZQQ-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.26
Rot. Bonds16

About 3-tetradecoxycarbonylbut-3-enoic acid

3-tetradecoxycarbonylbut-3-enoic acid (PubChem CID 54295681) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-tetradecoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-tetradecoxycarbonylbut-3-enoic acid
PubChem CID54295681
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-tetradecoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-19(22)17(2)16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKeySAPXAGDQAQFZQQ-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
dipentyl 2-methylidenebutanedioate
CID 18618577
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylidenepentanoate
CID 90751965

Frequently Asked Questions

What is the IUPAC name of 3-tetradecoxycarbonylbut-3-enoic acid?
The IUPAC name of 3-tetradecoxycarbonylbut-3-enoic acid (CID 54295681) is 3-tetradecoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-tetradecoxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-tetradecoxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-tetradecoxycarbonylbut-3-enoic acid?
The InChIKey is SAPXAGDQAQFZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-19(22)17(2)16-18(20)21/h2-16H2,1H3,(H,20,21).
What are the key properties of 3-tetradecoxycarbonylbut-3-enoic acid?
3-tetradecoxycarbonylbut-3-enoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 54295681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).