2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C24H44 — CID 13412906

IUPAC2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCC1CCC2C(CCC3CC(CCCCC)CCC32)C1
InChIInChI=1S/C24H44/c1-3-5-7-9-19-11-15-23-21(17-19)13-14-22-18-20(10-8-6-4-2)12-16-24(22)23/h19-24H,3-18H2,1-2H3
InChIKeyJWMXOYBJQHGPPJ-UHFFFAOYSA-N
MW332.62 g/mol
LogP8.01
Rot. Bonds8

About 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 13412906) has the molecular formula C24H44 and a molecular weight of 332.62 g/mol. Its IUPAC name is 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID13412906
Molecular FormulaC24H44
Molecular Weight332.62 g/mol
Exact Mass332.34
IUPAC Name2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCC1CCC2C(CCC3CC(CCCCC)CCC32)C1
InChIInChI=1S/C24H44/c1-3-5-7-9-19-11-15-23-21(17-19)13-14-22-18-20(10-8-6-4-2)12-16-24(22)23/h19-24H,3-18H2,1-2H3
InChIKeyJWMXOYBJQHGPPJ-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.62
LogP ≤ 58.01
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

(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140848336
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
CID 70506564
(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
CID 13480074

Frequently Asked Questions

What is the IUPAC name of 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 13412906) is 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCCCC1CCC2C(CCC3CC(CCCCC)CCC32)C1.
What is the InChIKey of 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is JWMXOYBJQHGPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44/c1-3-5-7-9-19-11-15-23-21(17-19)13-14-22-18-20(10-8-6-4-2)12-16-24(22)23/h19-24H,3-18H2,1-2H3.
What are the key properties of 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 332.62 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 13412906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).