(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate

C21H39ClO3 — CID 71751309

IUPAC(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCC/C=C\CCCCCCCC)C([2H])([2H])Cl
InChIInChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-/i18D2,19D2,20D
InChIKeySQEOYUUMBWVKDM-FNKKQMTJSA-N
MW380.02 g/mol
LogP6.17
Rot. Bonds18

About (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate

(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate (PubChem CID 71751309) has the molecular formula C21H39ClO3 and a molecular weight of 380.02 g/mol. Its IUPAC name is (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
PubChem CID71751309
Molecular FormulaC21H39ClO3
Molecular Weight380.02 g/mol
Exact Mass379.29
IUPAC Name(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCC/C=C\CCCCCCCC)C([2H])([2H])Cl
InChIInChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-/i18D2,19D2,20D
InChIKeySQEOYUUMBWVKDM-FNKKQMTJSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.02
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 131871089
[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
CID 169446535
[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
CID 173002983
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 5283481
[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
butan-2-yl (Z)-octadec-9-enoate
CID 12739678

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate (CID 71751309) is (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate is [2H]C([2H])(O)C([2H])(OC(=O)CCCCCCC/C=C\CCCCCCCC)C([2H])([2H])Cl.
What is the InChIKey of (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is SQEOYUUMBWVKDM-FNKKQMTJSA-N. The full InChI is InChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-/i18D2,19D2,20D.
What are the key properties of (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate?
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 380.02 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 71751309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).