4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid

C20H31NO6 — CID 88837023

IUPAC4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid
SMILESC=C(C(=O)OCCCC)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)CCN(C)C
InChIInChI=1S/C20H31NO6/c1-7-8-11-27-19(26)16(4)20(9-10-21(5)6,12-14(2)17(22)23)13-15(3)18(24)25/h12-13H,4,7-11H2,1-3,5-6H3,(H,22,23)(H,24,25)
InChIKeyPKFANXZZILQXSC-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.89
Rot. Bonds12

About 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid

4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 88837023) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID88837023
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid
SMILESC=C(C(=O)OCCCC)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)CCN(C)C
InChIInChI=1S/C20H31NO6/c1-7-8-11-27-19(26)16(4)20(9-10-21(5)6,12-14(2)17(22)23)13-15(3)18(24)25/h12-13H,4,7-11H2,1-3,5-6H3,(H,22,23)(H,24,25)
InChIKeyPKFANXZZILQXSC-UHFFFAOYSA-N
XLogP2.89
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid with MolForge

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Related Compounds

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CID 87280234
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6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
CID 158407090
butyl 3,3,4-tribromo-2-methylidenebutanoate
CID 19901791
2-butoxycarbonylprop-2-enoic acid
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butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid (CID 88837023) is 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid is C=C(C(=O)OCCCC)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)CCN(C)C.
What is the InChIKey of 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is PKFANXZZILQXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-7-8-11-27-19(26)16(4)20(9-10-21(5)6,12-14(2)17(22)23)13-15(3)18(24)25/h12-13H,4,7-11H2,1-3,5-6H3,(H,22,23)(H,24,25).
What are the key properties of 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid?
4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 381.47 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 88837023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).