(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

C18H22O3 — CID 134268255

IUPAC(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)C1=CC=C(OCCCO)CC=C1
InChIInChI=1S/C18H22O3/c1-3-7-15(8-4-2)18(20)16-9-5-10-17(12-11-16)21-14-6-13-19/h3-5,7-9,11-12,19H,1,6,10,13-14H2,2H3/b8-4-,15-7+
InChIKeyHGHKRCZZAYMFQZ-DAMPSWPFSA-N
MW286.37 g/mol
LogP3.41
Rot. Bonds8

About (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (PubChem CID 134268255) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
PubChem CID134268255
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)C1=CC=C(OCCCO)CC=C1
InChIInChI=1S/C18H22O3/c1-3-7-15(8-4-2)18(20)16-9-5-10-17(12-11-16)21-14-6-13-19/h3-5,7-9,11-12,19H,1,6,10,13-14H2,2H3/b8-4-,15-7+
InChIKeyHGHKRCZZAYMFQZ-DAMPSWPFSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (CID 134268255) is (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is C=C/C=C(\C=C/C)C(=O)C1=CC=C(OCCCO)CC=C1.
What is the InChIKey of (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The InChIKey is HGHKRCZZAYMFQZ-DAMPSWPFSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-7-15(8-4-2)18(20)16-9-5-10-17(12-11-16)21-14-6-13-19/h3-5,7-9,11-12,19H,1,6,10,13-14H2,2H3/b8-4-,15-7+.
What are the key properties of (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one has a molecular weight of 286.37 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is sourced from PubChem (CID 134268255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).