trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

C11H15ClO — CID 45081793

IUPACtrans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@H](C(=O)Cl)[C@@H]1C=C1CCC1
InChIInChI=1S/C11H15ClO/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyMNZUPMXXCJNHQQ-IUCAKERBSA-N
MW198.69 g/mol
LogP3.13
Rot. Bonds2

About trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 45081793) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID45081793
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Nametrans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@H](C(=O)Cl)[C@@H]1C=C1CCC1
InChIInChI=1S/C11H15ClO/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyMNZUPMXXCJNHQQ-IUCAKERBSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 12952597
trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523544
3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21241970
(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741315
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
trans-(1S,3R)-2,2-dimethyl-3-prop-1-enylcyclopropane-1-carbonyl chloride;yttrium
CID 59107380
[(1S)-2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl] 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70569331
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 159613129
2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one
CID 135510648
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 12807756
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 86736786

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 45081793) is trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)[C@H](C(=O)Cl)[C@@H]1C=C1CCC1.
What is the InChIKey of trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is MNZUPMXXCJNHQQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15ClO/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 198.69 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 45081793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).