1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate

C31H58O8 — CID 134835159

IUPAC1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC[C@H]1COC(C)(C)O1)COC[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H58O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(32)37-26(20-33-22-27-24-35-30(2,3)38-27)21-34-23-28-25-36-31(4,5)39-28/h26-28H,6-25H2,1-5H3/t27-,28-/m0/s1
InChIKeyZCEPOZOURBSMJX-NSOVKSMOSA-N
MW558.80 g/mol
LogP6.72
Rot. Bonds23

About 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate

1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate (PubChem CID 134835159) has the molecular formula C31H58O8 and a molecular weight of 558.80 g/mol. Its IUPAC name is 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate.

Molecular Properties

Compound Name1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate
PubChem CID134835159
Molecular FormulaC31H58O8
Molecular Weight558.80 g/mol
Exact Mass558.41
IUPAC Name1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC[C@H]1COC(C)(C)O1)COC[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H58O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(32)37-26(20-33-22-27-24-35-30(2,3)38-27)21-34-23-28-25-36-31(4,5)39-28/h26-28H,6-25H2,1-5H3/t27-,28-/m0/s1
InChIKeyZCEPOZOURBSMJX-NSOVKSMOSA-N
XLogP6.72
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Bis(acetyloxy)propyl 12-(acetyloxy)octadecanoate
CID 20725980
Glyceryl Triacetyl Hydroxystearate
CID 117954
Glyceryl triacetyl 12-hydroxystearate
CID 6451270
Diglyceryl tetrastearate
CID 9941764
Bis(tetrahydrofurfuryl) sebacate
CID 95625
Octadecanoic acid, 1,4-dioxaspiro[4.5]dec-2-ylmethyl ester
CID 57375926
Bis(1,3-dioxolan-4-ylmethyl) hexanedioate
CID 239286
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
1-(11S-acetoxyoctadecanoyl)-2,3-diacetyl-sn-glycerol
CID 171121246

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate?
The IUPAC name of 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate (CID 134835159) is 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate.
What is the SMILES notation for 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate?
The canonical SMILES for 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COC[C@H]1COC(C)(C)O1)COC[C@H]1COC(C)(C)O1.
What is the InChIKey of 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate?
The InChIKey is ZCEPOZOURBSMJX-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H58O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(32)37-26(20-33-22-27-24-35-30(2,3)38-27)21-34-23-28-25-36-31(4,5)39-28/h26-28H,6-25H2,1-5H3/t27-,28-/m0/s1.
What are the key properties of 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate?
1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate has a molecular weight of 558.80 g/mol, XLogP of 6.72, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate is sourced from PubChem (CID 134835159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).