(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate

C18H30O2 — CID 164546813

IUPAC(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCC2CCCCCC21
InChIInChI=1S/C18H30O2/c1-4-18(20-17(19)14(2)3)13-9-8-11-15-10-6-5-7-12-16(15)18/h15-16H,2,4-13H2,1,3H3
InChIKeyHBDXRXANKBRFSB-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds3

About (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate

(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546813) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
PubChem CID164546813
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCC2CCCCCC21
InChIInChI=1S/C18H30O2/c1-4-18(20-17(19)14(2)3)13-9-8-11-15-10-6-5-7-12-16(15)18/h15-16H,2,4-13H2,1,3H3
InChIKeyHBDXRXANKBRFSB-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-Propan-2-ylcycloheptyl) 2-(trifluoromethyl)prop-2-enoate
CID 144417060
Exo-1,7,7-trimethylbicyclo hept-2-yl acrylate
CID 132279467
[1,1'-Bi(cyclohexane)]-1-yl 2-methylprop-2-enoate
CID 15509198
1-Methylcycloheptyl 2-methyl-2-propenoate
CID 15539208
[2,7-Dimethyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 18314294
Tri(cyclodecyl)methyl 2-methylprop-2-enoate
CID 18413261
1,1-Dicyclohexylpropyl 2-methylprop-2-enoate
CID 18921223
(1-Pentylcycloheptyl) 2-methylprop-2-enoate
CID 19849074
[1-(7-Methyloctyl)cyclopropyl] 2-methylprop-2-enoate
CID 21414118
2,3-Dimethyloctan-2-yl 2-methylprop-2-enoate
CID 21454559
2-Methyltridecan-2-yl 2-methylprop-2-enoate
CID 21623591
1,1-Dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate (CID 164546813) is (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCCCC2CCCCCC21.
What is the InChIKey of (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is HBDXRXANKBRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-18(20-17(19)14(2)3)13-9-8-11-15-10-6-5-7-12-16(15)18/h15-16H,2,4-13H2,1,3H3.
What are the key properties of (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
(1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 278.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).