1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene

C18H28 — CID 153284642

IUPAC1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene
SMILESCCCCCCC1CCC2C=C3CCCC3=CC21
InChIInChI=1S/C18H28/c1-2-3-4-5-7-14-10-11-17-12-15-8-6-9-16(15)13-18(14)17/h12-14,17-18H,2-11H2,1H3
InChIKeyURKGZOLRQYUFKM-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.65
Rot. Bonds5

About 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene

1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene (PubChem CID 153284642) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene.

Molecular Properties

Compound Name1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene
PubChem CID153284642
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene
SMILESCCCCCCC1CCC2C=C3CCCC3=CC21
InChIInChI=1S/C18H28/c1-2-3-4-5-7-14-10-11-17-12-15-8-6-9-16(15)13-18(14)17/h12-14,17-18H,2-11H2,1H3
InChIKeyURKGZOLRQYUFKM-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.65
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

1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane
CID 160972744
2-octylcyclohexane-1,3-dione
CID 102322610
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1-pentyl-2-propylcyclopentane
CID 549948
2-heptylcyclohexan-1-amine
CID 23132318

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene?
The IUPAC name of 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene (CID 153284642) is 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene.
What is the SMILES notation for 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene?
The canonical SMILES for 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene is CCCCCCC1CCC2C=C3CCCC3=CC21.
What is the InChIKey of 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene?
The InChIKey is URKGZOLRQYUFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-2-3-4-5-7-14-10-11-17-12-15-8-6-9-16(15)13-18(14)17/h12-14,17-18H,2-11H2,1H3.
What are the key properties of 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene?
1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene has a molecular weight of 244.42 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacene is sourced from PubChem (CID 153284642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).