(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane

C31H64 — CID 166447772

IUPAC(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane
SMILESCCCCCCCCC[C@H](CCCCCC)[C@H](CCCCCC)[C@H](CCC)CCCC
InChIInChI=1S/C31H64/c1-6-11-15-18-19-20-22-27-30(26-21-16-12-7-2)31(28-23-17-13-8-3)29(24-10-5)25-14-9-4/h29-31H,6-28H2,1-5H3/t29-,30+,31-/m1/s1
InChIKeyDJTYEUXYUJSWBC-MJSOWUPRSA-N
MW436.85 g/mol
LogP11.91
Rot. Bonds25

About (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane

(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane (PubChem CID 166447772) has the molecular formula C31H64 and a molecular weight of 436.85 g/mol. Its IUPAC name is (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane.

Molecular Properties

Compound Name(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane
PubChem CID166447772
Molecular FormulaC31H64
Molecular Weight436.85 g/mol
Exact Mass436.50
IUPAC Name(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane
SMILESCCCCCCCCC[C@H](CCCCCC)[C@H](CCCCCC)[C@H](CCC)CCCC
InChIInChI=1S/C31H64/c1-6-11-15-18-19-20-22-27-30(26-21-16-12-7-2)31(28-23-17-13-8-3)29(24-10-5)25-14-9-4/h29-31H,6-28H2,1-5H3/t29-,30+,31-/m1/s1
InChIKeyDJTYEUXYUJSWBC-MJSOWUPRSA-N
XLogP11.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 511.91
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

4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
7,8-dipropyltetradecane
CID 530307
8,9-dibutylhexadecane
CID 530025
6,7-dipropyldodecane
CID 529940
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
7-butyl-2-methyl-6-propan-2-yltridecane
CID 123825241
4-propan-2-yldecane
CID 15038736
7-ethyl-6-propyltridecane
CID 530352
6-bromo-5-propyltridecane
CID 174956937
5,6-diethyldodecane
CID 90761715

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane?
The IUPAC name of (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane (CID 166447772) is (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane.
What is the SMILES notation for (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane?
The canonical SMILES for (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane is CCCCCCCCC[C@H](CCCCCC)[C@H](CCCCCC)[C@H](CCC)CCCC.
What is the InChIKey of (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane?
The InChIKey is DJTYEUXYUJSWBC-MJSOWUPRSA-N. The full InChI is InChI=1S/C31H64/c1-6-11-15-18-19-20-22-27-30(26-21-16-12-7-2)31(28-23-17-13-8-3)29(24-10-5)25-14-9-4/h29-31H,6-28H2,1-5H3/t29-,30+,31-/m1/s1.
What are the key properties of (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane?
(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane has a molecular weight of 436.85 g/mol, XLogP of 11.91, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane is sourced from PubChem (CID 166447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).