(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid

C37H72O5 — CID 66552681

IUPAC(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)[C@@H](O)C(C)(O)O
InChIInChI=1S/C37H72O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36(39)40)35(38)37(2,41)42/h33,35,38,41-42H,3-32H2,1-2H3,(H,39,40)/b34-33+/t35-/m1/s1
InChIKeyMNTIWXBOWPKWDA-PJMNQOEOSA-N
MW596.98 g/mol
LogP10.78
Rot. Bonds33

About (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid

(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid (PubChem CID 66552681) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid
PubChem CID66552681
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)[C@@H](O)C(C)(O)O
InChIInChI=1S/C37H72O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36(39)40)35(38)37(2,41)42/h33,35,38,41-42H,3-32H2,1-2H3,(H,39,40)/b34-33+/t35-/m1/s1
InChIKeyMNTIWXBOWPKWDA-PJMNQOEOSA-N
XLogP10.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
CID 140559938
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-nonadecylidenepropanedioic acid
CID 19832661
3-methyl-2-pentylideneoctanoic acid
CID 152706182
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2-hexylidenepropanedioic acid
CID 21274064
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid
CID 88664602

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid?
The IUPAC name of (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid (CID 66552681) is (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid.
What is the SMILES notation for (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid?
The canonical SMILES for (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)[C@@H](O)C(C)(O)O.
What is the InChIKey of (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid?
The InChIKey is MNTIWXBOWPKWDA-PJMNQOEOSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36(39)40)35(38)37(2,41)42/h33,35,38,41-42H,3-32H2,1-2H3,(H,39,40)/b34-33+/t35-/m1/s1.
What are the key properties of (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid?
(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid has a molecular weight of 596.98 g/mol, XLogP of 10.78, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid is sourced from PubChem (CID 66552681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).