1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate

C29H56O4 — CID 91707815

IUPAC1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C29H56O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-28(30)23-21-24-29(31)33-27(7-3)26(4)22-6-2/h26-27H,5-25H2,1-4H3
InChIKeySKLDAGAGZWWMIX-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.94
Rot. Bonds24

About 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate

1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate (PubChem CID 91707815) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
PubChem CID91707815
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C29H56O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-28(30)23-21-24-29(31)33-27(7-3)26(4)22-6-2/h26-27H,5-25H2,1-4H3
InChIKeySKLDAGAGZWWMIX-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.94
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

1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate?
The IUPAC name of 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate (CID 91707815) is 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate?
The canonical SMILES for 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)CCC.
What is the InChIKey of 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate?
The InChIKey is SKLDAGAGZWWMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-28(30)23-21-24-29(31)33-27(7-3)26(4)22-6-2/h26-27H,5-25H2,1-4H3.
What are the key properties of 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate?
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.94, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate is sourced from PubChem (CID 91707815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).