(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane

C16H26 — CID 90788464

IUPAC(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane
SMILESCCC(C)C1(C)C2C3[C@H]([C@H]21)C3(C)C1(C)CC1
InChIInChI=1S/C16H26/c1-6-9(2)15(4)10-11(15)13-12(10)16(13,5)14(3)7-8-14/h9-13H,6-8H2,1-5H3/t9?,10-,11?,12-,13?,15?,16?/m0/s1
InChIKeyNTVFZPHQMWEPLS-REXDCYSCSA-N
MW218.38 g/mol
LogP4.35
Rot. Bonds3

About (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane

(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane (PubChem CID 90788464) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane.

Molecular Properties

Compound Name(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane
PubChem CID90788464
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane
SMILESCCC(C)C1(C)C2C3[C@H]([C@H]21)C3(C)C1(C)CC1
InChIInChI=1S/C16H26/c1-6-9(2)15(4)10-11(15)13-12(10)16(13,5)14(3)7-8-14/h9-13H,6-8H2,1-5H3/t9?,10-,11?,12-,13?,15?,16?/m0/s1
InChIKeyNTVFZPHQMWEPLS-REXDCYSCSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane?
The IUPAC name of (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane (CID 90788464) is (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane.
What is the SMILES notation for (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane?
The canonical SMILES for (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane is CCC(C)C1(C)C2C3[C@H]([C@H]21)C3(C)C1(C)CC1.
What is the InChIKey of (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane?
The InChIKey is NTVFZPHQMWEPLS-REXDCYSCSA-N. The full InChI is InChI=1S/C16H26/c1-6-9(2)15(4)10-11(15)13-12(10)16(13,5)14(3)7-8-14/h9-13H,6-8H2,1-5H3/t9?,10-,11?,12-,13?,15?,16?/m0/s1.
What are the key properties of (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane?
(4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane has a molecular weight of 218.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-butan-2-yl-3,6-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.1.0.02,4]hexane is sourced from PubChem (CID 90788464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).