(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid

C44H82O4 — CID 140559938

IUPAC(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(C(=O)O)/C(=C/CCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,40-41H,3-16,18,20-39H2,1-2H3,(H,45,46)(H,47,48)/b19-17-,42-40-
InChIKeyKRRLWTCBEDQNMZ-OTRPYHGJSA-N
MW675.14 g/mol
LogP14.95
Rot. Bonds39

About (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid

(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid (PubChem CID 140559938) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid.

Molecular Properties

Compound Name(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
PubChem CID140559938
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(C(=O)O)/C(=C/CCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,40-41H,3-16,18,20-39H2,1-2H3,(H,45,46)(H,47,48)/b19-17-,42-40-
InChIKeyKRRLWTCBEDQNMZ-OTRPYHGJSA-N
XLogP14.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
CID 162985202
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid?
The IUPAC name of (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid (CID 140559938) is (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid.
What is the SMILES notation for (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid?
The canonical SMILES for (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid is CCCCCCCC/C=C\CCCCCCCCCCC(C(=O)O)/C(=C/CCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid?
The InChIKey is KRRLWTCBEDQNMZ-OTRPYHGJSA-N. The full InChI is InChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,40-41H,3-16,18,20-39H2,1-2H3,(H,45,46)(H,47,48)/b19-17-,42-40-.
What are the key properties of (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid?
(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid has a molecular weight of 675.14 g/mol, XLogP of 14.95, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid is sourced from PubChem (CID 140559938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).