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

C31H61NO4 — CID 174242906

IUPAC(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
SMILESCCCCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C
InChIInChI=1S/C31H61NO4/c1-5-6-7-8-16-19-22-25-35-27-30(32(3)4)28-36-26-23-20-17-14-12-10-9-11-13-15-18-21-24-29(2)31(33)34/h11,13,29-30H,5-10,12,14-28H2,1-4H3,(H,33,34)/b13-11-
InChIKeyLNAXCZPOIBAQAM-QBFSEMIESA-N
MW511.83 g/mol
LogP8.27
Rot. Bonds28

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

(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid (PubChem CID 174242906) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid.

Molecular Properties

Compound Name(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
PubChem CID174242906
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
SMILESCCCCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C
InChIInChI=1S/C31H61NO4/c1-5-6-7-8-16-19-22-25-35-27-30(32(3)4)28-36-26-23-20-17-14-12-10-9-11-13-15-18-21-24-29(2)31(33)34/h11,13,29-30H,5-10,12,14-28H2,1-4H3,(H,33,34)/b13-11-
InChIKeyLNAXCZPOIBAQAM-QBFSEMIESA-N
XLogP8.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 58.27
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-heptoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242859
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
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
(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-nonoxypropoxy]-2-methylhexadec-7-enoic acid?
The IUPAC name of (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid (CID 174242906) is (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid.
What is the SMILES notation for (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid?
The canonical SMILES for (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid is CCCCCCCCCOCC(COCCCCCCCC/C=C\CCCCC(C)C(=O)O)N(C)C.
What is the InChIKey of (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid?
The InChIKey is LNAXCZPOIBAQAM-QBFSEMIESA-N. The full InChI is InChI=1S/C31H61NO4/c1-5-6-7-8-16-19-22-25-35-27-30(32(3)4)28-36-26-23-20-17-14-12-10-9-11-13-15-18-21-24-29(2)31(33)34/h11,13,29-30H,5-10,12,14-28H2,1-4H3,(H,33,34)/b13-11-.
What are the key properties of (Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid?
(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid has a molecular weight of 511.83 g/mol, XLogP of 8.27, 28 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-nonoxypropoxy]-2-methylhexadec-7-enoic acid is sourced from PubChem (CID 174242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).