(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid

C17H22O4 — CID 135221412

IUPAC(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C17H22O4/c1-4-5-6-8-11-14-15(21-17(2,3)20-14)12-9-7-10-13-16(18)19/h1,5-9,11,14-15H,10,12-13H2,2-3H3,(H,18,19)/b6-5+,9-7-,11-8+/t14-,15+/m1/s1
InChIKeyLIKXZWKYYPEBGS-LTLZGNHMSA-N
MW290.36 g/mol
LogP3.06
Rot. Bonds7

About (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid

(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid (PubChem CID 135221412) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid
PubChem CID135221412
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C17H22O4/c1-4-5-6-8-11-14-15(21-17(2,3)20-14)12-9-7-10-13-16(18)19/h1,5-9,11,14-15H,10,12-13H2,2-3H3,(H,18,19)/b6-5+,9-7-,11-8+/t14-,15+/m1/s1
InChIKeyLIKXZWKYYPEBGS-LTLZGNHMSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid (CID 135221412) is (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid?
The InChIKey is LIKXZWKYYPEBGS-LTLZGNHMSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-5-6-8-11-14-15(21-17(2,3)20-14)12-9-7-10-13-16(18)19/h1,5-9,11,14-15H,10,12-13H2,2-3H3,(H,18,19)/b6-5+,9-7-,11-8+/t14-,15+/m1/s1.
What are the key properties of (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid?
(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid is sourced from PubChem (CID 135221412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).