(3R,4S)-2,3,4-trimethyltriacontane

C33H68 — CID 162967573

IUPAC(3R,4S)-2,3,4-trimethyltriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](C)C(C)C
InChIInChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3/t32-,33+/m0/s1
InChIKeyUIFMMGCTTVOBLD-JHOUSYSJSA-N
MW464.91 g/mol
LogP12.69
Rot. Bonds27

About (3R,4S)-2,3,4-trimethyltriacontane

(3R,4S)-2,3,4-trimethyltriacontane (PubChem CID 162967573) has the molecular formula C33H68 and a molecular weight of 464.91 g/mol. Its IUPAC name is (3R,4S)-2,3,4-trimethyltriacontane.

Molecular Properties

Compound Name(3R,4S)-2,3,4-trimethyltriacontane
PubChem CID162967573
Molecular FormulaC33H68
Molecular Weight464.91 g/mol
Exact Mass464.53
IUPAC Name(3R,4S)-2,3,4-trimethyltriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](C)C(C)C
InChIInChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3/t32-,33+/m0/s1
InChIKeyUIFMMGCTTVOBLD-JHOUSYSJSA-N
XLogP12.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylnonacosane
CID 71331945
2,3,14,15-tetramethylhenicosane
CID 123460288
(3S)-2,3-dimethylnonane;methane
CID 159246988
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyltricosane
CID 173430605
4,5,6,7,8,9-hexamethyloctadecane
CID 123746260
3,4,5-trimethyltridecane
CID 21201053
4,5-dimethylnonadecane
CID 123321090
5,6,14,15-tetramethylnonadecane
CID 123473711

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,3,4-trimethyltriacontane?
The IUPAC name of (3R,4S)-2,3,4-trimethyltriacontane (CID 162967573) is (3R,4S)-2,3,4-trimethyltriacontane.
What is the SMILES notation for (3R,4S)-2,3,4-trimethyltriacontane?
The canonical SMILES for (3R,4S)-2,3,4-trimethyltriacontane is CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](C)C(C)C.
What is the InChIKey of (3R,4S)-2,3,4-trimethyltriacontane?
The InChIKey is UIFMMGCTTVOBLD-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3/t32-,33+/m0/s1.
What are the key properties of (3R,4S)-2,3,4-trimethyltriacontane?
(3R,4S)-2,3,4-trimethyltriacontane has a molecular weight of 464.91 g/mol, XLogP of 12.69, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,3,4-trimethyltriacontane is sourced from PubChem (CID 162967573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).