1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate

C14H22O2 — CID 18400373

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC2CCCCC21
InChIInChI=1S/C14H22O2/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13/h11-13H,1,3-9H2,2H3
InChIKeyNPFJNIWEZFAMQY-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate (PubChem CID 18400373) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
PubChem CID18400373
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC2CCCCC21
InChIInChI=1S/C14H22O2/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13/h11-13H,1,3-9H2,2H3
InChIKeyNPFJNIWEZFAMQY-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate (CID 18400373) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC2CCCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate?
The InChIKey is NPFJNIWEZFAMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13/h11-13H,1,3-9H2,2H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate is sourced from PubChem (CID 18400373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).