(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid

C16H24O2 — CID 66701983

IUPAC(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)C1=CC(C)(C(C)C)C(/C=C/C(=O)O)C=C1
InChIInChI=1S/C16H24O2/c1-11(2)13-6-7-14(8-9-15(17)18)16(5,10-13)12(3)4/h6-12,14H,1-5H3,(H,17,18)/b9-8+
InChIKeyMLVQYVRJCSIMTG-CMDGGOBGSA-N
MW248.37 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid

(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid (PubChem CID 66701983) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
PubChem CID66701983
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)C1=CC(C)(C(C)C)C(/C=C/C(=O)O)C=C1
InChIInChI=1S/C16H24O2/c1-11(2)13-6-7-14(8-9-15(17)18)16(5,10-13)12(3)4/h6-12,14H,1-5H3,(H,17,18)/b9-8+
InChIKeyMLVQYVRJCSIMTG-CMDGGOBGSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid (CID 66701983) is (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid is CC(C)C1=CC(C)(C(C)C)C(/C=C/C(=O)O)C=C1.
What is the InChIKey of (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The InChIKey is MLVQYVRJCSIMTG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)13-6-7-14(8-9-15(17)18)16(5,10-13)12(3)4/h6-12,14H,1-5H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 66701983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).