heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate

C35H66O7 — CID 176774614

IUPACheptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOC(=O)C(C)(COC(=O)C(C)C)COC(C)C
InChIInChI=1S/C35H66O7/c1-8-10-12-14-16-19-23-31(24-20-17-15-13-11-9-2)42-32(36)25-21-18-22-26-39-34(38)35(7,27-40-30(5)6)28-41-33(37)29(3)4/h29-31H,8-28H2,1-7H3
InChIKeyPLISOEXWNIUBPZ-UHFFFAOYSA-N
MW598.91 g/mol
LogP9.13
Rot. Bonds28

About heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate

heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate (PubChem CID 176774614) has the molecular formula C35H66O7 and a molecular weight of 598.91 g/mol. Its IUPAC name is heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate
PubChem CID176774614
Molecular FormulaC35H66O7
Molecular Weight598.91 g/mol
Exact Mass598.48
IUPAC Nameheptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOC(=O)C(C)(COC(=O)C(C)C)COC(C)C
InChIInChI=1S/C35H66O7/c1-8-10-12-14-16-19-23-31(24-20-17-15-13-11-9-2)42-32(36)25-21-18-22-26-39-34(38)35(7,27-40-30(5)6)28-41-33(37)29(3)4/h29-31H,8-28H2,1-7H3
InChIKeyPLISOEXWNIUBPZ-UHFFFAOYSA-N
XLogP9.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate?
The IUPAC name of heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate (CID 176774614) is heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate?
The canonical SMILES for heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOC(=O)C(C)(COC(=O)C(C)C)COC(C)C.
What is the InChIKey of heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate?
The InChIKey is PLISOEXWNIUBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O7/c1-8-10-12-14-16-19-23-31(24-20-17-15-13-11-9-2)42-32(36)25-21-18-22-26-39-34(38)35(7,27-40-30(5)6)28-41-33(37)29(3)4/h29-31H,8-28H2,1-7H3.
What are the key properties of heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate?
heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate has a molecular weight of 598.91 g/mol, XLogP of 9.13, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate is sourced from PubChem (CID 176774614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).