(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

C15H26O5 — CID 11958099

IUPAC(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@H](O)CCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C\C(=O)O
InChIInChI=1S/C15H26O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h9-13,16H,4-8H2,1-3H3,(H,17,18)/b10-9-/t11-,12-,13-/m0/s1
InChIKeyOGUMARZDLKARFI-NHCOTSPLSA-N
MW286.37 g/mol
LogP2.48
Rot. Bonds8

About (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (PubChem CID 11958099) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
PubChem CID11958099
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@H](O)CCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C\C(=O)O
InChIInChI=1S/C15H26O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h9-13,16H,4-8H2,1-3H3,(H,17,18)/b10-9-/t11-,12-,13-/m0/s1
InChIKeyOGUMARZDLKARFI-NHCOTSPLSA-N
XLogP2.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
Pectinolide B
CID 10400831
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
CID 135338051
Ramariolide A
CID 71457895
Patulolide C
CID 6444127
Cladospolide A
CID 11020642
(2S,3S)-3-hydroxy-2-pentadecyl-2,3-dihydropyran-6-one
CID 177653263
(2S)-2-[(1R)-1-hydroxyhexadecyl]-2H-furan-5-one
CID 177654249
Pestalotioprolide C
CID 132525150
3-[[(3E,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145981428
3-[[(3E,5R,6S,15S,16R)-5,15-dihydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145987305

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (CID 11958099) is (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is C[C@H](O)CCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C\C(=O)O.
What is the InChIKey of (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The InChIKey is OGUMARZDLKARFI-NHCOTSPLSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h9-13,16H,4-8H2,1-3H3,(H,17,18)/b10-9-/t11-,12-,13-/m0/s1.
What are the key properties of (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 11958099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).