4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

C16H28 — CID 72512205

IUPAC4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC1=CC2C(C(C)C)CCC(C)(C)C2CC1
InChIInChI=1S/C16H28/c1-11(2)13-8-9-16(4,5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-5H3
InChIKeyHEBLTEWSJCSURS-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.05
Rot. Bonds1

About 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (PubChem CID 72512205) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID72512205
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC1=CC2C(C(C)C)CCC(C)(C)C2CC1
InChIInChI=1S/C16H28/c1-11(2)13-8-9-16(4,5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-5H3
InChIKeyHEBLTEWSJCSURS-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The IUPAC name of 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (CID 72512205) is 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.
What is the SMILES notation for 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The canonical SMILES for 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is CC1=CC2C(C(C)C)CCC(C)(C)C2CC1.
What is the InChIKey of 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The InChIKey is HEBLTEWSJCSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-11(2)13-8-9-16(4,5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-5H3.
What are the key properties of 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene has a molecular weight of 220.40 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is sourced from PubChem (CID 72512205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).