2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C17H24O4 — CID 137373677

IUPAC2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCCCOC(=O)C(=CC1(C(C)C)C=CC=CC1)C(=O)O
InChIInChI=1S/C17H24O4/c1-4-5-11-21-16(20)14(15(18)19)12-17(13(2)3)9-7-6-8-10-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyQCUICPSYAHNCBO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.50
Rot. Bonds7

About 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 137373677) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID137373677
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCCCOC(=O)C(=CC1(C(C)C)C=CC=CC1)C(=O)O
InChIInChI=1S/C17H24O4/c1-4-5-11-21-16(20)14(15(18)19)12-17(13(2)3)9-7-6-8-10-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyQCUICPSYAHNCBO-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 137373677) is 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is CCCCOC(=O)C(=CC1(C(C)C)C=CC=CC1)C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is QCUICPSYAHNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-11-21-16(20)14(15(18)19)12-17(13(2)3)9-7-6-8-10-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 137373677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).