cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C10H16O2 — CID 139891472

IUPACcis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC/C=C\[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8(9(11)12)10(7,2)3/h5-8H,4H2,1-3H3,(H,11,12)/b6-5-/t7-,8+/m0/s1
InChIKeyNFYYLEWFUSSJPZ-HFFNOEQQSA-N
MW168.24 g/mol
LogP2.31
Rot. Bonds3

About cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 139891472) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID139891472
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC/C=C\[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8(9(11)12)10(7,2)3/h5-8H,4H2,1-3H3,(H,11,12)/b6-5-/t7-,8+/m0/s1
InChIKeyNFYYLEWFUSSJPZ-HFFNOEQQSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91221155
trans-(1R,3R)-3-[(E)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68567072
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
2,2-dimethyl-3-[3-(1-oxopropan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173425854
2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489261
2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173426020
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824291
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 139891472) is cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC/C=C\[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NFYYLEWFUSSJPZ-HFFNOEQQSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-7-8(9(11)12)10(7,2)3/h5-8H,4H2,1-3H3,(H,11,12)/b6-5-/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 139891472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).