6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane

C18H26O — CID 19387563

IUPAC6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane
SMILESCCCCC1CC2(C1)CC(c1ccc(OC)cc1)C2
InChIInChI=1S/C18H26O/c1-3-4-5-14-10-18(11-14)12-16(13-18)15-6-8-17(19-2)9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3
InChIKeyYIAAOMLCVGSMLK-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.16
Rot. Bonds5

About 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane

6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane (PubChem CID 19387563) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane.

Molecular Properties

Compound Name6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane
PubChem CID19387563
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane
SMILESCCCCC1CC2(C1)CC(c1ccc(OC)cc1)C2
InChIInChI=1S/C18H26O/c1-3-4-5-14-10-18(11-14)12-16(13-18)15-6-8-17(19-2)9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3
InChIKeyYIAAOMLCVGSMLK-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-propoxyphenyl)-6-propylspiro[3.3]heptane
CID 19387628
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-[4-[2-(4-butyl-3,3-difluorocyclohexyl)ethyl]cyclohexyl]-4-methoxybenzene
CID 130352095
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
2-butyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383120
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918
2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
1-(4-butyl-4-methylcyclohexyl)-4-methoxybenzene
CID 18597168
1-(3-ethylcyclobutyl)-4-methoxybenzene
CID 166481315
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane?
The IUPAC name of 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane (CID 19387563) is 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane.
What is the SMILES notation for 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane?
The canonical SMILES for 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane is CCCCC1CC2(C1)CC(c1ccc(OC)cc1)C2.
What is the InChIKey of 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane?
The InChIKey is YIAAOMLCVGSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-4-5-14-10-18(11-14)12-16(13-18)15-6-8-17(19-2)9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3.
What are the key properties of 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane?
6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane has a molecular weight of 258.40 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane is sourced from PubChem (CID 19387563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).