(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid

C46H88O4 — CID 87107881

IUPAC(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid
SMILESCCCCCCCCCCCCCCCC(CC/C(C(=O)O)=C(\CCC(CCCCCCCCCCCCCCC)C(C)C)C(=O)O)C(C)C
InChIInChI=1S/C46H88O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(39(3)4)35-37-43(45(47)48)44(46(49)50)38-36-42(40(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42H,7-38H2,1-6H3,(H,47,48)(H,49,50)/b44-43-
InChIKeyRSXZTDMMJBGIKB-HFDYVGAYSA-N
MW705.21 g/mol
LogP15.52
Rot. Bonds38

About (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid

(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid (PubChem CID 87107881) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid
PubChem CID87107881
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid
SMILESCCCCCCCCCCCCCCCC(CC/C(C(=O)O)=C(\CCC(CCCCCCCCCCCCCCC)C(C)C)C(=O)O)C(C)C
InChIInChI=1S/C46H88O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(39(3)4)35-37-43(45(47)48)44(46(49)50)38-36-42(40(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42H,7-38H2,1-6H3,(H,47,48)(H,49,50)/b44-43-
InChIKeyRSXZTDMMJBGIKB-HFDYVGAYSA-N
XLogP15.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 515.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic 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

8-propan-2-ylpentadecane
CID 153475308
6-propan-2-yltridecane
CID 123704479
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
4-propan-2-yldecane
CID 15038736
4-propan-2-yltridecanedioic acid
CID 89462397
8-propan-2-yldocosan-10-one
CID 172567121
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid (CID 87107881) is (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid is CCCCCCCCCCCCCCCC(CC/C(C(=O)O)=C(\CCC(CCCCCCCCCCCCCCC)C(C)C)C(=O)O)C(C)C.
What is the InChIKey of (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid?
The InChIKey is RSXZTDMMJBGIKB-HFDYVGAYSA-N. The full InChI is InChI=1S/C46H88O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(39(3)4)35-37-43(45(47)48)44(46(49)50)38-36-42(40(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42H,7-38H2,1-6H3,(H,47,48)(H,49,50)/b44-43-.
What are the key properties of (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid?
(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid has a molecular weight of 705.21 g/mol, XLogP of 15.52, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid is sourced from PubChem (CID 87107881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).