(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane

C13H19Cl — CID 131037917

IUPAC(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane
SMILESCC(C)=C1[C@@H]2C[C@H]3C[C@@H](C2)C(Cl)[C@@H]1C3
InChIInChI=1S/C13H19Cl/c1-7(2)12-9-3-8-4-10(6-9)13(14)11(12)5-8/h8-11,13H,3-6H2,1-2H3/t8-,9+,10-,11+,13?/m0/s1
InChIKeyMVVWTEKNXPGJEU-DMILNYARSA-N
MW210.75 g/mol
LogP4.00
Rot. Bonds

About (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane

(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane (PubChem CID 131037917) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane.

Molecular Properties

Compound Name(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane
PubChem CID131037917
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane
SMILESCC(C)=C1[C@@H]2C[C@H]3C[C@@H](C2)C(Cl)[C@@H]1C3
InChIInChI=1S/C13H19Cl/c1-7(2)12-9-3-8-4-10(6-9)13(14)11(12)5-8/h8-11,13H,3-6H2,1-2H3/t8-,9+,10-,11+,13?/m0/s1
InChIKeyMVVWTEKNXPGJEU-DMILNYARSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,5R,7S)-4-methylideneadamantan-2-ol
CID 101350976
N-(4-methyl-2-adamantylidene)hydroxylamine
CID 142199643
(1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one
CID 98044026
(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
CID 15561422
2-(2,4-dimethylpentan-3-ylidene)adamantane
CID 14660461
(1S,2S,3S,5S,7S)-4-hydroxyiminoadamantan-2-ol
CID 129437844
3-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenol
CID 130296708
4-(hydroxymethyl)adamantan-2-one
CID 578149
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
CID 99935696
(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
CID 11859729
7-propan-2-ylidenebicyclo[2.2.1]heptane
CID 11073488
(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
CID 98536749

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane?
The IUPAC name of (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane (CID 131037917) is (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane.
What is the SMILES notation for (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane?
The canonical SMILES for (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane is CC(C)=C1[C@@H]2C[C@H]3C[C@@H](C2)C(Cl)[C@@H]1C3.
What is the InChIKey of (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane?
The InChIKey is MVVWTEKNXPGJEU-DMILNYARSA-N. The full InChI is InChI=1S/C13H19Cl/c1-7(2)12-9-3-8-4-10(6-9)13(14)11(12)5-8/h8-11,13H,3-6H2,1-2H3/t8-,9+,10-,11+,13?/m0/s1.
What are the key properties of (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane?
(1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane has a molecular weight of 210.75 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S)-2-chloro-4-propan-2-ylideneadamantane is sourced from PubChem (CID 131037917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).