(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid

C18H30O4 — CID 131994890

IUPAC(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid
SMILESC/C=C\C(=C/C(=C/OCCCC)OCCCC)CCC(=O)O
InChIInChI=1S/C18H30O4/c1-4-7-12-21-15-17(22-13-8-5-2)14-16(9-6-3)10-11-18(19)20/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,19,20)/b9-6-,16-14+,17-15-
InChIKeyLVWFMTFMYOMRNP-HQISPQHESA-N
MW310.43 g/mol
LogP4.83
Rot. Bonds13

About (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid

(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid (PubChem CID 131994890) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid
PubChem CID131994890
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid
SMILESC/C=C\C(=C/C(=C/OCCCC)OCCCC)CCC(=O)O
InChIInChI=1S/C18H30O4/c1-4-7-12-21-15-17(22-13-8-5-2)14-16(9-6-3)10-11-18(19)20/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,19,20)/b9-6-,16-14+,17-15-
InChIKeyLVWFMTFMYOMRNP-HQISPQHESA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid?
The IUPAC name of (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid (CID 131994890) is (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid.
What is the SMILES notation for (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid?
The canonical SMILES for (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid is C/C=C\C(=C/C(=C/OCCCC)OCCCC)CCC(=O)O.
What is the InChIKey of (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid?
The InChIKey is LVWFMTFMYOMRNP-HQISPQHESA-N. The full InChI is InChI=1S/C18H30O4/c1-4-7-12-21-15-17(22-13-8-5-2)14-16(9-6-3)10-11-18(19)20/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,19,20)/b9-6-,16-14+,17-15-.
What are the key properties of (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid?
(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid is sourced from PubChem (CID 131994890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).