[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane

C18H20O2 — CID 145027627

IUPAC[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane
SMILESCC.CC(=O)Oc1ccc(CC2=CC=C=CC=C2)cc1
InChIInChI=1S/C16H14O2.C2H6/c1-13(17)18-16-10-8-15(9-11-16)12-14-6-4-2-3-5-7-14;1-2/h2,4-11H,12H2,1H3;1-2H3
InChIKeyCXLWZPCOIFYCDG-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.39
Rot. Bonds3

About [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane

[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane (PubChem CID 145027627) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane.

Molecular Properties

Compound Name[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane
PubChem CID145027627
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane
SMILESCC.CC(=O)Oc1ccc(CC2=CC=C=CC=C2)cc1
InChIInChI=1S/C16H14O2.C2H6/c1-13(17)18-16-10-8-15(9-11-16)12-14-6-4-2-3-5-7-14;1-2/h2,4-11H,12H2,1H3;1-2H3
InChIKeyCXLWZPCOIFYCDG-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(dimethylamino)methyl]phenyl] acetate
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[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate
CID 10827931
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
[4-[(2-chloro-5-methylphenyl)methyl]phenyl] acetate
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[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane?
The IUPAC name of [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane (CID 145027627) is [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane.
What is the SMILES notation for [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane?
The canonical SMILES for [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane is CC.CC(=O)Oc1ccc(CC2=CC=C=CC=C2)cc1.
What is the InChIKey of [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane?
The InChIKey is CXLWZPCOIFYCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C2H6/c1-13(17)18-16-10-8-15(9-11-16)12-14-6-4-2-3-5-7-14;1-2/h2,4-11H,12H2,1H3;1-2H3.
What are the key properties of [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane?
[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane has a molecular weight of 268.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane is sourced from PubChem (CID 145027627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).