[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate

C17H18O3 — CID 173351114

IUPAC[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate
SMILESCC(C)C(=C1C=CC=CC1)c1ccc(OC(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-12(2)16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-17(18)19/h3-6,8-12H,7H2,1-2H3,(H,18,19)
InChIKeyRPSDTPGZRRRNAH-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.67
Rot. Bonds3

About [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate

[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate (PubChem CID 173351114) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate
PubChem CID173351114
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate
SMILESCC(C)C(=C1C=CC=CC1)c1ccc(OC(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-12(2)16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-17(18)19/h3-6,8-12H,7H2,1-2H3,(H,18,19)
InChIKeyRPSDTPGZRRRNAH-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 173424207
(4-methylphenyl) hydrogen carbonate
CID 19016637
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
methyl 4-methoxycarbonyloxybenzoate
CID 584598
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate?
The IUPAC name of [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate (CID 173351114) is [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate?
The canonical SMILES for [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate is CC(C)C(=C1C=CC=CC1)c1ccc(OC(=O)O)cc1.
What is the InChIKey of [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate?
The InChIKey is RPSDTPGZRRRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12(2)16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-17(18)19/h3-6,8-12H,7H2,1-2H3,(H,18,19).
What are the key properties of [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate?
[4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate has a molecular weight of 270.33 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclohexa-2,4-dien-1-ylidene-2-methylpropyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 173351114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).