(Z)-3-ethyl-2-methylhenicos-2-enoic acid

C24H46O2 — CID 87705317

IUPAC(Z)-3-ethyl-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC/C(CC)=C(/C)C(=O)O
InChIInChI=1S/C24H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)22(3)24(25)26/h4-21H2,1-3H3,(H,25,26)/b23-22-
InChIKeyPOPNMIMWNXJWNQ-FCQUAONHSA-N
MW366.63 g/mol
LogP8.45
Rot. Bonds19

About (Z)-3-ethyl-2-methylhenicos-2-enoic acid

(Z)-3-ethyl-2-methylhenicos-2-enoic acid (PubChem CID 87705317) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is (Z)-3-ethyl-2-methylhenicos-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethyl-2-methylhenicos-2-enoic acid
PubChem CID87705317
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name(Z)-3-ethyl-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC/C(CC)=C(/C)C(=O)O
InChIInChI=1S/C24H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)22(3)24(25)26/h4-21H2,1-3H3,(H,25,26)/b23-22-
InChIKeyPOPNMIMWNXJWNQ-FCQUAONHSA-N
XLogP8.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
CID 173390355
(E)-3-ethyl-2-methylnon-2-enoate
CID 18356641
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
2,3-diethylnon-2-enoic acid
CID 150517342
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265
2-butan-2-ylideneoctanoic acid
CID 173391437

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-2-methylhenicos-2-enoic acid?
The IUPAC name of (Z)-3-ethyl-2-methylhenicos-2-enoic acid (CID 87705317) is (Z)-3-ethyl-2-methylhenicos-2-enoic acid.
What is the SMILES notation for (Z)-3-ethyl-2-methylhenicos-2-enoic acid?
The canonical SMILES for (Z)-3-ethyl-2-methylhenicos-2-enoic acid is CCCCCCCCCCCCCCCCCC/C(CC)=C(/C)C(=O)O.
What is the InChIKey of (Z)-3-ethyl-2-methylhenicos-2-enoic acid?
The InChIKey is POPNMIMWNXJWNQ-FCQUAONHSA-N. The full InChI is InChI=1S/C24H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)22(3)24(25)26/h4-21H2,1-3H3,(H,25,26)/b23-22-.
What are the key properties of (Z)-3-ethyl-2-methylhenicos-2-enoic acid?
(Z)-3-ethyl-2-methylhenicos-2-enoic acid has a molecular weight of 366.63 g/mol, XLogP of 8.45, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-2-methylhenicos-2-enoic acid is sourced from PubChem (CID 87705317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).