(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C23H32O2 — CID 54367597

IUPAC(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC1C=CCCC1
InChIInChI=1S/C23H32O2/c1-7-20(17(4)13-14-18-11-9-8-10-12-18)25-22(24)21-19(15-16(2)3)23(21,5)6/h1,9,11,13,15,18-21H,8,10,12,14H2,2-6H3
InChIKeyUQVWIRMWMKPCSR-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.46
Rot. Bonds6

About (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54367597) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54367597
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC1C=CCCC1
InChIInChI=1S/C23H32O2/c1-7-20(17(4)13-14-18-11-9-8-10-12-18)25-22(24)21-19(15-16(2)3)23(21,5)6/h1,9,11,13,15,18-21H,8,10,12,14H2,2-6H3
InChIKeyUQVWIRMWMKPCSR-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911441
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911439
4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54121965
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54039299
(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70571331
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
propan-2-yl 1-(cyclohex-2-en-1-ylmethyl)cyclopropane-1-carboxylate
CID 20519531
1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 165367459
cis-[(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139671922
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 14992765

Frequently Asked Questions

What is the IUPAC name of (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54367597) is (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC1C=CCCC1.
What is the InChIKey of (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is UQVWIRMWMKPCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-7-20(17(4)13-14-18-11-9-8-10-12-18)25-22(24)21-19(15-16(2)3)23(21,5)6/h1,9,11,13,15,18-21H,8,10,12,14H2,2-6H3.
What are the key properties of (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).