octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H24O2 — CID 12911441

IUPACocta-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CCCC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C18H24O2/c1-7-9-10-11-14(8-2)20-17(19)16-15(12-13(3)4)18(16,5)6/h2,12,14-16H,7,9H2,1,3-6H3
InChIKeyCWVFZNUGNSCYHC-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.57
Rot. Bonds4

About octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12911441) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameocta-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12911441
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Nameocta-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CCCC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C18H24O2/c1-7-9-10-11-14(8-2)20-17(19)16-15(12-13(3)4)18(16,5)6/h2,12,14-16H,7,9H2,1,3-6H3
InChIKeyCWVFZNUGNSCYHC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.57
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'}

Analyze octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911439
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(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
pent-1-enyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141020137
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
CID 174278895
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrobromide
CID 174384447
4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54121965
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrazine
CID 174386643

Frequently Asked Questions

What is the IUPAC name of octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12911441) is octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(C#CCCC)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is CWVFZNUGNSCYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-7-9-10-11-14(8-2)20-17(19)16-15(12-13(3)4)18(16,5)6/h2,12,14-16H,7,9H2,1,3-6H3.
What are the key properties of octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12911441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).