icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate

C61H122O4 — CID 159897779

IUPACicosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2.C27H54O2/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-4-5-6-7-8-9-10-11-15-18-21-24-27(28)29-25-22-19-16-13-12-14-17-20-23-26(2)3/h33H,4-32H2,1-3H3;26H,4-25H2,1-3H3
InChIKeyNVOHWVUCHATSLL-UHFFFAOYSA-N
MW919.64 g/mol
LogP21.67
Rot. Bonds53

About icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate

icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate (PubChem CID 159897779) has the molecular formula C61H122O4 and a molecular weight of 919.64 g/mol. Its IUPAC name is icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate.

Molecular Properties

Compound Nameicosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
PubChem CID159897779
Molecular FormulaC61H122O4
Molecular Weight919.64 g/mol
Exact Mass918.93
IUPAC Nameicosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2.C27H54O2/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-4-5-6-7-8-9-10-11-15-18-21-24-27(28)29-25-22-19-16-13-12-14-17-20-23-26(2)3/h33H,4-32H2,1-3H3;26H,4-25H2,1-3H3
InChIKeyNVOHWVUCHATSLL-UHFFFAOYSA-N
XLogP21.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.64
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
18-methylnonadecyl hexanoate
CID 141224770
14-methylpentadecyl henicosanoate
CID 57208181
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate?
The IUPAC name of icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate (CID 159897779) is icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate.
What is the SMILES notation for icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate?
The canonical SMILES for icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate?
The InChIKey is NVOHWVUCHATSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2.C27H54O2/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-4-5-6-7-8-9-10-11-15-18-21-24-27(28)29-25-22-19-16-13-12-14-17-20-23-26(2)3/h33H,4-32H2,1-3H3;26H,4-25H2,1-3H3.
What are the key properties of icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate?
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate has a molecular weight of 919.64 g/mol, XLogP of 21.67, 53 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate is sourced from PubChem (CID 159897779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).