(4-butan-2-yl-2-methylphenyl) prop-2-enoate

C14H18O2 — CID 23528168

IUPAC(4-butan-2-yl-2-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C14H18O2/c1-5-10(3)12-7-8-13(11(4)9-12)16-14(15)6-2/h6-10H,2,5H2,1,3-4H3
InChIKeyCLVPDDASRACMSX-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.60
Rot. Bonds4

About (4-butan-2-yl-2-methylphenyl) prop-2-enoate

(4-butan-2-yl-2-methylphenyl) prop-2-enoate (PubChem CID 23528168) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4-butan-2-yl-2-methylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-butan-2-yl-2-methylphenyl) prop-2-enoate
PubChem CID23528168
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4-butan-2-yl-2-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C14H18O2/c1-5-10(3)12-7-8-13(11(4)9-12)16-14(15)6-2/h6-10H,2,5H2,1,3-4H3
InChIKeyCLVPDDASRACMSX-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
CID 23590316
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
CID 141494984
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
CID 118403033
[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate
CID 54142935
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[4-[1-[4-prop-2-enoyloxy-3-[(Z)-prop-1-enyl]phenyl]ethyl]-2-[(Z)-prop-1-enyl]phenyl] prop-2-enoate
CID 70505781
4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
CID 158328146
N-[4-[(2S)-butan-2-yl]-2-methylphenyl]acetamide
CID 142207659

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-2-methylphenyl) prop-2-enoate?
The IUPAC name of (4-butan-2-yl-2-methylphenyl) prop-2-enoate (CID 23528168) is (4-butan-2-yl-2-methylphenyl) prop-2-enoate.
What is the SMILES notation for (4-butan-2-yl-2-methylphenyl) prop-2-enoate?
The canonical SMILES for (4-butan-2-yl-2-methylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C(C)CC)cc1C.
What is the InChIKey of (4-butan-2-yl-2-methylphenyl) prop-2-enoate?
The InChIKey is CLVPDDASRACMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-10(3)12-7-8-13(11(4)9-12)16-14(15)6-2/h6-10H,2,5H2,1,3-4H3.
What are the key properties of (4-butan-2-yl-2-methylphenyl) prop-2-enoate?
(4-butan-2-yl-2-methylphenyl) prop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yl-2-methylphenyl) prop-2-enoate is sourced from PubChem (CID 23528168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).