(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine

C42H84ClNO4 — CID 175000301

IUPAC(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C39H75ClO4.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h37H,3-36H2,1-2H3;1-3H3
InChIKeyVARKWBFYBKUUAA-UHFFFAOYSA-N
MW702.59 g/mol
LogP13.38
Rot. Bonds36

About (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine

(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine (PubChem CID 175000301) has the molecular formula C42H84ClNO4 and a molecular weight of 702.59 g/mol. Its IUPAC name is (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine
PubChem CID175000301
Molecular FormulaC42H84ClNO4
Molecular Weight702.59 g/mol
Exact Mass701.61
IUPAC Name(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C39H75ClO4.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h37H,3-36H2,1-2H3;1-3H3
InChIKeyVARKWBFYBKUUAA-UHFFFAOYSA-N
XLogP13.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
CID 125340973
(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 131667959
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine?
The IUPAC name of (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine (CID 175000301) is (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine.
What is the SMILES notation for (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine?
The canonical SMILES for (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine is CCCCCCCCCCCCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCCCCCCCCCCCC.CN(C)C.
What is the InChIKey of (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine?
The InChIKey is VARKWBFYBKUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75ClO4.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h37H,3-36H2,1-2H3;1-3H3.
What are the key properties of (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine?
(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine has a molecular weight of 702.59 g/mol, XLogP of 13.38, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine is sourced from PubChem (CID 175000301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).