3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid

C31H51NO3 — CID 175133266

IUPAC3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(Cc1ccccc1)(C(C)C(=O)O)N(C)C
InChIInChI=1S/C31H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-31(32(3)4,28(2)30(33)34)27-29-24-21-20-22-25-29/h9-10,12-13,20-22,24-25,28H,5-8,11,14-19,23,26-27H2,1-4H3,(H,33,34)/b10-9-,13-12-
InChIKeyRJQRRZRXMRSXQF-UTJQPWESSA-N
MW485.75 g/mol
LogP8.04
Rot. Bonds21

About 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid

3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid (PubChem CID 175133266) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid
PubChem CID175133266
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Name3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(Cc1ccccc1)(C(C)C(=O)O)N(C)C
InChIInChI=1S/C31H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-31(32(3)4,28(2)30(33)34)27-29-24-21-20-22-25-29/h9-10,12-13,20-22,24-25,28H,5-8,11,14-19,23,26-27H2,1-4H3,(H,33,34)/b10-9-,13-12-
InChIKeyRJQRRZRXMRSXQF-UTJQPWESSA-N
XLogP8.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(Z)-octadec-9-enoxy]-phenylmethanol
CID 87219212
N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
CID 141176594
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
CID 24894063
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid?
The IUPAC name of 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid (CID 175133266) is 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid?
The canonical SMILES for 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOC(Cc1ccccc1)(C(C)C(=O)O)N(C)C.
What is the InChIKey of 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid?
The InChIKey is RJQRRZRXMRSXQF-UTJQPWESSA-N. The full InChI is InChI=1S/C31H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-31(32(3)4,28(2)30(33)34)27-29-24-21-20-22-25-29/h9-10,12-13,20-22,24-25,28H,5-8,11,14-19,23,26-27H2,1-4H3,(H,33,34)/b10-9-,13-12-.
What are the key properties of 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid?
3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid has a molecular weight of 485.75 g/mol, XLogP of 8.04, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid is sourced from PubChem (CID 175133266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).