(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid

C21H36O4 — CID 162985202

IUPAC(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCC/C=C\CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25)/b14-13-/t19-/m1/s1
InChIKeyDMZSLKOHRRVYHI-FNDLEWIFSA-N
MW352.52 g/mol
LogP5.98
Rot. Bonds17

About (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid

(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid (PubChem CID 162985202) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
PubChem CID162985202
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCC/C=C\CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25)/b14-13-/t19-/m1/s1
InChIKeyDMZSLKOHRRVYHI-FNDLEWIFSA-N
XLogP5.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.98
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-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
CID 140559938
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid?
The IUPAC name of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid (CID 162985202) is (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid?
The canonical SMILES for (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@@H](CCC/C=C\CCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid?
The InChIKey is DMZSLKOHRRVYHI-FNDLEWIFSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25)/b14-13-/t19-/m1/s1.
What are the key properties of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid?
(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid has a molecular weight of 352.52 g/mol, XLogP of 5.98, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 162985202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).