(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid

C16H24O3 — CID 18795068

IUPAC(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid
SMILESCCCOC1(/C=C/CCCCC(=O)O)C=CC=CC1
InChIInChI=1S/C16H24O3/c1-2-14-19-16(12-8-5-9-13-16)11-7-4-3-6-10-15(17)18/h5,7-9,11-12H,2-4,6,10,13-14H2,1H3,(H,17,18)/b11-7+
InChIKeyJGEXHJCLENXWCB-YRNVUSSQSA-N
MW264.36 g/mol
LogP3.87
Rot. Bonds9

About (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid

(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid (PubChem CID 18795068) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid
PubChem CID18795068
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid
SMILESCCCOC1(/C=C/CCCCC(=O)O)C=CC=CC1
InChIInChI=1S/C16H24O3/c1-2-14-19-16(12-8-5-9-13-16)11-7-4-3-6-10-15(17)18/h5,7-9,11-12H,2-4,6,10,13-14H2,1H3,(H,17,18)/b11-7+
InChIKeyJGEXHJCLENXWCB-YRNVUSSQSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid?
The IUPAC name of (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid (CID 18795068) is (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid.
What is the SMILES notation for (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid?
The canonical SMILES for (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid is CCCOC1(/C=C/CCCCC(=O)O)C=CC=CC1.
What is the InChIKey of (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid?
The InChIKey is JGEXHJCLENXWCB-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-14-19-16(12-8-5-9-13-16)11-7-4-3-6-10-15(17)18/h5,7-9,11-12H,2-4,6,10,13-14H2,1H3,(H,17,18)/b11-7+.
What are the key properties of (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid?
(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid is sourced from PubChem (CID 18795068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).