11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]

C48H82 — CID 168816850

IUPAC11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
SMILESCCC(CC)C1CC(C(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C(CC(C)(C)C)CC2CCCCC2C13
InChIInChI=1S/C48H82/c1-8-30(9-2)36-23-37(31(10-3)11-4)29-48(28-36)42-21-20-35-25-40-38(27-47(5,6)7)22-34-18-14-15-19-39(34)45(40)44(35)46(42)41-24-32-16-12-13-17-33(32)26-43(41)48/h30-46H,8-29H2,1-7H3
InChIKeyODWAQVRASGLVFX-UHFFFAOYSA-N
MW659.18 g/mol
LogP14.26
Rot. Bonds7

About 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]

11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] (PubChem CID 168816850) has the molecular formula C48H82 and a molecular weight of 659.18 g/mol. Its IUPAC name is 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane].

Molecular Properties

Compound Name11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
PubChem CID168816850
Molecular FormulaC48H82
Molecular Weight659.18 g/mol
Exact Mass658.64
IUPAC Name11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
SMILESCCC(CC)C1CC(C(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C(CC(C)(C)C)CC2CCCCC2C13
InChIInChI=1S/C48H82/c1-8-30(9-2)36-23-37(31(10-3)11-4)29-48(28-36)42-21-20-35-25-40-38(27-47(5,6)7)22-34-18-14-15-19-39(34)45(40)44(35)46(42)41-24-32-16-12-13-17-33(32)26-43(41)48/h30-46H,8-29H2,1-7H3
InChIKeyODWAQVRASGLVFX-UHFFFAOYSA-N
XLogP14.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.18
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] with MolForge

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Related Compounds

8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
CID 168816781
13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
CID 168816965
22'-tert-butyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.020,25]octacosane]
CID 168817062
3,5-bis(3-methylpentan-3-yl)-20'-propan-2-ylspiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.021,26]octacosane]
CID 168816571
3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
CID 168816886
3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
CID 168816620
15',18',18'-trimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosane]
CID 168816899
1,3-diethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 22973488
4-(2-fluoro-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325104
3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
CID 168816674
3,5-bis(2,2-dimethylpropyl)tricyclo[5.2.1.02,6]decane
CID 144521814
tetracyclo[9.2.1.02,10.03,8]tetradecane
CID 6850833

Frequently Asked Questions

What is the IUPAC name of 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]?
The IUPAC name of 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] (CID 168816850) is 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane].
What is the SMILES notation for 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]?
The canonical SMILES for 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] is CCC(CC)C1CC(C(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C(CC(C)(C)C)CC2CCCCC2C13.
What is the InChIKey of 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]?
The InChIKey is ODWAQVRASGLVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82/c1-8-30(9-2)36-23-37(31(10-3)11-4)29-48(28-36)42-21-20-35-25-40-38(27-47(5,6)7)22-34-18-14-15-19-39(34)45(40)44(35)46(42)41-24-32-16-12-13-17-33(32)26-43(41)48/h30-46H,8-29H2,1-7H3.
What are the key properties of 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]?
11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] has a molecular weight of 659.18 g/mol, XLogP of 14.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane] is sourced from PubChem (CID 168816850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).