5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene

C30H54 — CID 58381767

IUPAC5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene
SMILESCCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC
InChIInChI=1S/C30H54/c1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2/h21-22,24-29H,5-20,23H2,1-4H3
InChIKeyXXSIPDQZCKUZEX-UHFFFAOYSA-N
MW414.76 g/mol
LogP10.29
Rot. Bonds16

About 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene

5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene (PubChem CID 58381767) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene.

Molecular Properties

Compound Name5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene
PubChem CID58381767
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene
SMILESCCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC
InChIInChI=1S/C30H54/c1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2/h21-22,24-29H,5-20,23H2,1-4H3
InChIKeyXXSIPDQZCKUZEX-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-but-2-enyl]-3,4-diheptyl-6-hexylcyclohexene;1,2-diheptyl-4-hexyl-3-octylbenzene;5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene;(E,11Z)-10-octyl-11-[(E)-pent-3-enylidene]nonadec-6-ene
CID 157288528
1-methyl-2-pentadecylcyclopropane
CID 54385825
1-methyl-2-[6-(2-tetradecylcyclopropyl)hexyl]cyclopropane
CID 123959869
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
2-nonylbicyclo[2.2.1]hepta-2,5-diene
CID 54345290
5-undecylcyclopenta-1,3-diene
CID 141280590
1,3-dimethyl-2-pentylcyclobutane
CID 91222798
4-hexyl-5-methylcyclopentane-1,3-dione
CID 54288765
(6R)-6-chloro-2-ethyl-5-undecylcyclohexa-1,3-diene
CID 130459982
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
3-decylcyclobutene
CID 174421846

Frequently Asked Questions

What is the IUPAC name of 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene?
The IUPAC name of 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene (CID 58381767) is 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene.
What is the SMILES notation for 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene?
The canonical SMILES for 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene is CCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC.
What is the InChIKey of 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene?
The InChIKey is XXSIPDQZCKUZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54/c1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2/h21-22,24-29H,5-20,23H2,1-4H3.
What are the key properties of 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene?
5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene has a molecular weight of 414.76 g/mol, XLogP of 10.29, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene is sourced from PubChem (CID 58381767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).