3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene

C30H52 — CID 150792979

IUPAC3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene
SMILESCCCCCCCCCCCCCCCCCCC1CCC2C1=CC1=CCCCC12
InChIInChI=1S/C30H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-24-29-28-22-19-18-21-27(28)25-30(26)29/h21,25-26,28-29H,2-20,22-24H2,1H3
InChIKeyKEFYMLJWSUXZLW-UHFFFAOYSA-N
MW412.75 g/mol
LogP10.33
Rot. Bonds17

About 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene

3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene (PubChem CID 150792979) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene.

Molecular Properties

Compound Name3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene
PubChem CID150792979
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene
SMILESCCCCCCCCCCCCCCCCCCC1CCC2C1=CC1=CCCCC12
InChIInChI=1S/C30H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-24-29-28-22-19-18-21-27(28)25-30(26)29/h21,25-26,28-29H,2-20,22-24H2,1H3
InChIKeyKEFYMLJWSUXZLW-UHFFFAOYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene with MolForge

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Related Compounds

(6R)-1-iodo-6-pentylcyclohexene
CID 101240522
8-butyl-1,2,3,7,8,8a-hexahydronaphthalene
CID 143655758
6-heptylcyclohex-2-en-1-one
CID 19005489
1-ethyl-4-hexyl-1,2,3,4-tetrahydronaphthalene
CID 71392483
2-decylcyclopentan-1-one
CID 12823821
(3R)-3-hexylcyclohexene
CID 144775192
3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 142960803
pentadecoxycyclopentane
CID 155570194
1-heptyl-2-methylidenecyclopropane
CID 173435427
octoxycyclopentane
CID 14691467
2-pentadecylcyclopropan-1-one
CID 70874004
(3S)-3-nonylcyclopentene
CID 90814175

Frequently Asked Questions

What is the IUPAC name of 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene?
The IUPAC name of 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene (CID 150792979) is 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene.
What is the SMILES notation for 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene?
The canonical SMILES for 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene is CCCCCCCCCCCCCCCCCCC1CCC2C1=CC1=CCCCC12.
What is the InChIKey of 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene?
The InChIKey is KEFYMLJWSUXZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-24-29-28-22-19-18-21-27(28)25-30(26)29/h21,25-26,28-29H,2-20,22-24H2,1H3.
What are the key properties of 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene?
3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene has a molecular weight of 412.75 g/mol, XLogP of 10.33, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[a]indene is sourced from PubChem (CID 150792979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).