5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene

C20H26O4 — CID 69444010

IUPAC5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2
InChIKeyOXJMBFUVKDSDEN-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.64
Rot. Bonds8

About 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene (PubChem CID 69444010) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene.

Molecular Properties

Compound Name5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
PubChem CID69444010
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2
InChIKeyOXJMBFUVKDSDEN-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
CID 87703422
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
butyl prop-2-enoate;styrene
CID 68545727
dibutyl but-2-enedioate;styrene
CID 70528436
bis(butyl prop-2-enoate);styrene
CID 175337841
2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
CID 67600613
butyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]prop-2-enoate;styrene
CID 70478930
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777

Frequently Asked Questions

What is the IUPAC name of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene?
The IUPAC name of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene (CID 69444010) is 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene.
What is the SMILES notation for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene?
The canonical SMILES for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene is C=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=Cc1ccccc1.
What is the InChIKey of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene?
The InChIKey is OXJMBFUVKDSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C8H8/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2.
What are the key properties of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene?
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene has a molecular weight of 330.42 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene is sourced from PubChem (CID 69444010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).