2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid

C20H32O6 — CID 174736475

IUPAC2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
SMILESC=C(CCCC(C(=O)O)=C(CCCC)C(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C20H32O6/c1-4-6-8-9-14-26-20(25)15(3)11-10-13-17(19(23)24)16(18(21)22)12-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDDANNHDVLSFLTA-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.49
Rot. Bonds15

About 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid

2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid (PubChem CID 174736475) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
PubChem CID174736475
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
SMILESC=C(CCCC(C(=O)O)=C(CCCC)C(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C20H32O6/c1-4-6-8-9-14-26-20(25)15(3)11-10-13-17(19(23)24)16(18(21)22)12-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDDANNHDVLSFLTA-UHFFFAOYSA-N
XLogP4.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
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'}

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Related Compounds

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid?
The IUPAC name of 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid (CID 174736475) is 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid.
What is the SMILES notation for 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid?
The canonical SMILES for 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid is C=C(CCCC(C(=O)O)=C(CCCC)C(=O)O)C(=O)OCCCCCC.
What is the InChIKey of 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid?
The InChIKey is DDANNHDVLSFLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-4-6-8-9-14-26-20(25)15(3)11-10-13-17(19(23)24)16(18(21)22)12-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid?
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid has a molecular weight of 368.47 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid is sourced from PubChem (CID 174736475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).