2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene

C48H66O2 — CID 91527476

IUPAC2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene
SMILESCCC(C)C1CCC(OC(C)(C)c2ccc(-c3ccccc3)cc2)CC1.CCC(C)C1CCC(OC(C)(C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H34O.C23H32O/c1-5-19(2)20-13-17-24(18-14-20)26-25(3,4)23-15-11-22(12-16-23)21-9-7-6-8-10-21;1-5-17(2)18-11-14-22(15-12-18)24-23(3,4)21-13-10-19-8-6-7-9-20(19)16-21/h6-12,15-16,19-20,24H,5,13-14,17-18H2,1-4H3;6-10,13,16-18,22H,5,11-12,14-15H2,1-4H3
InChIKeyHNEWJQWIDLBCSS-UHFFFAOYSA-N
MW675.05 g/mol
LogP13.91
Rot. Bonds11

About 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene

2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene (PubChem CID 91527476) has the molecular formula C48H66O2 and a molecular weight of 675.05 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene
PubChem CID91527476
Molecular FormulaC48H66O2
Molecular Weight675.05 g/mol
Exact Mass674.51
IUPAC Name2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene
SMILESCCC(C)C1CCC(OC(C)(C)c2ccc(-c3ccccc3)cc2)CC1.CCC(C)C1CCC(OC(C)(C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H34O.C23H32O/c1-5-19(2)20-13-17-24(18-14-20)26-25(3,4)23-15-11-22(12-16-23)21-9-7-6-8-10-21;1-5-17(2)18-11-14-22(15-12-18)24-23(3,4)21-13-10-19-8-6-7-9-20(19)16-21/h6-12,15-16,19-20,24H,5,13-14,17-18H2,1-4H3;6-10,13,16-18,22H,5,11-12,14-15H2,1-4H3
InChIKeyHNEWJQWIDLBCSS-UHFFFAOYSA-N
XLogP13.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.05
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene?
The IUPAC name of 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene (CID 91527476) is 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene.
What is the SMILES notation for 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene?
The canonical SMILES for 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene is CCC(C)C1CCC(OC(C)(C)c2ccc(-c3ccccc3)cc2)CC1.CCC(C)C1CCC(OC(C)(C)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene?
The InChIKey is HNEWJQWIDLBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O.C23H32O/c1-5-19(2)20-13-17-24(18-14-20)26-25(3,4)23-15-11-22(12-16-23)21-9-7-6-8-10-21;1-5-17(2)18-11-14-22(15-12-18)24-23(3,4)21-13-10-19-8-6-7-9-20(19)16-21/h6-12,15-16,19-20,24H,5,13-14,17-18H2,1-4H3;6-10,13,16-18,22H,5,11-12,14-15H2,1-4H3.
What are the key properties of 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene?
2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene has a molecular weight of 675.05 g/mol, XLogP of 13.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]naphthalene;1-[2-(4-butan-2-ylcyclohexyl)oxypropan-2-yl]-4-phenylbenzene is sourced from PubChem (CID 91527476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).