(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid

C29H57NO4 — CID 174242859

IUPAC(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
SMILESCCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C
InChIInChI=1S/C29H57NO4/c1-5-6-7-17-20-23-33-25-28(30(3)4)26-34-24-21-18-15-13-11-9-8-10-12-14-16-19-22-27(2)29(31)32/h10,12,27-28H,5-9,11,13-26H2,1-4H3,(H,31,32)/b12-10-
InChIKeyLVGNMOZNUIWGNI-BENRWUELSA-N
MW483.78 g/mol
LogP7.49
Rot. Bonds26

About (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid

(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid (PubChem CID 174242859) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid.

Molecular Properties

Compound Name(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
PubChem CID174242859
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Name(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
SMILESCCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C
InChIInChI=1S/C29H57NO4/c1-5-6-7-17-20-23-33-25-28(30(3)4)26-34-24-21-18-15-13-11-9-8-10-12-14-16-19-22-27(2)29(31)32/h10,12,27-28H,5-9,11,13-26H2,1-4H3,(H,31,32)/b12-10-
InChIKeyLVGNMOZNUIWGNI-BENRWUELSA-N
XLogP7.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242906
1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
CID 123184544
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716

Frequently Asked Questions

What is the IUPAC name of (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid?
The IUPAC name of (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid (CID 174242859) is (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid.
What is the SMILES notation for (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid?
The canonical SMILES for (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid is CCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C.
What is the InChIKey of (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid?
The InChIKey is LVGNMOZNUIWGNI-BENRWUELSA-N. The full InChI is InChI=1S/C29H57NO4/c1-5-6-7-17-20-23-33-25-28(30(3)4)26-34-24-21-18-15-13-11-9-8-10-12-14-16-19-22-27(2)29(31)32/h10,12,27-28H,5-9,11,13-26H2,1-4H3,(H,31,32)/b12-10-.
What are the key properties of (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid?
(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid has a molecular weight of 483.78 g/mol, XLogP of 7.49, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid is sourced from PubChem (CID 174242859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).