dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate

C20H24O4 — CID 10914430

IUPACdimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate
SMILESC=C(/C=C/c1ccccc1)C1(CCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H24O4/c1-5-13-19(14-20(19,17(21)23-3)18(22)24-4)15(2)11-12-16-9-7-6-8-10-16/h6-12H,2,5,13-14H2,1,3-4H3/b12-11+
InChIKeyZZSRQONQNXUDNH-VAWYXSNFSA-N
MW328.41 g/mol
LogP3.78
Rot. Bonds7

About dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate

dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate (PubChem CID 10914430) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate
PubChem CID10914430
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namedimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate
SMILESC=C(/C=C/c1ccccc1)C1(CCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H24O4/c1-5-13-19(14-20(19,17(21)23-3)18(22)24-4)15(2)11-12-16-9-7-6-8-10-16/h6-12H,2,5,13-14H2,1,3-4H3/b12-11+
InChIKeyZZSRQONQNXUDNH-VAWYXSNFSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
CID 11760076
[(1Z)-3-methoxybuta-1,3-dienyl]benzene
CID 24972289
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 101420980
methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
CID 142095113
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate (CID 10914430) is dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate is C=C(/C=C/c1ccccc1)C1(CCC)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZZSRQONQNXUDNH-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-13-19(14-20(19,17(21)23-3)18(22)24-4)15(2)11-12-16-9-7-6-8-10-16/h6-12H,2,5,13-14H2,1,3-4H3/b12-11+.
What are the key properties of dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate?
dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10914430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).