(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane

C14H26O — CID 95241864

IUPAC(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
SMILESCCCOCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C14H26O/c1-4-8-15-9-7-13-11-5-6-12(10-11)14(13,2)3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyVGSQHKMOSCYQDQ-AGIUHOORSA-N
MW210.36 g/mol
LogP3.88
Rot. Bonds5

About (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane

(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane (PubChem CID 95241864) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
PubChem CID95241864
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
SMILESCCCOCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C14H26O/c1-4-8-15-9-7-13-11-5-6-12(10-11)14(13,2)3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyVGSQHKMOSCYQDQ-AGIUHOORSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
CID 50741626
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl formate
CID 131856690
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 71319236
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 173445748
1,7,7-trimethyl-2-(2-propoxyethyl)bicyclo[2.2.1]heptane
CID 91429053
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
CID 53426218
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
2,3-diethyl-2-methylbicyclo[2.2.1]heptane
CID 58670456
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal
CID 53426219

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane (CID 95241864) is (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane is CCCOCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane?
The InChIKey is VGSQHKMOSCYQDQ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H26O/c1-4-8-15-9-7-13-11-5-6-12(10-11)14(13,2)3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane?
(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane has a molecular weight of 210.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 95241864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).