(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol

C33H68O3 — CID 137323870

IUPAC(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol
SMILESCC(C)CCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H68O3/c1-31(2)25-21-17-13-9-5-7-11-15-19-23-27-35-30-33(29-34)36-28-24-20-16-12-8-6-10-14-18-22-26-32(3)4/h31-34H,5-30H2,1-4H3/t33-/m0/s1
InChIKeyIGCHOQKDYVBUHO-XIFFEERXSA-N
MW512.90 g/mol
LogP10.27
Rot. Bonds30

About (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol

(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol (PubChem CID 137323870) has the molecular formula C33H68O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol.

Molecular Properties

Compound Name(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol
PubChem CID137323870
Molecular FormulaC33H68O3
Molecular Weight512.90 g/mol
Exact Mass512.52
IUPAC Name(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol
SMILESCC(C)CCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H68O3/c1-31(2)25-21-17-13-9-5-7-11-15-19-23-27-35-30-33(29-34)36-28-24-20-16-12-8-6-10-14-18-22-26-32(3)4/h31-34H,5-30H2,1-4H3/t33-/m0/s1
InChIKeyIGCHOQKDYVBUHO-XIFFEERXSA-N
XLogP10.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol?
The IUPAC name of (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol (CID 137323870) is (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol.
What is the SMILES notation for (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol?
The canonical SMILES for (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol is CC(C)CCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCC(C)C.
What is the InChIKey of (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol?
The InChIKey is IGCHOQKDYVBUHO-XIFFEERXSA-N. The full InChI is InChI=1S/C33H68O3/c1-31(2)25-21-17-13-9-5-7-11-15-19-23-27-35-30-33(29-34)36-28-24-20-16-12-8-6-10-14-18-22-26-32(3)4/h31-34H,5-30H2,1-4H3/t33-/m0/s1.
What are the key properties of (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol?
(2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol has a molecular weight of 512.90 g/mol, XLogP of 10.27, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis(13-methyltetradecoxy)propan-1-ol is sourced from PubChem (CID 137323870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).