butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate

C17H28O2 — CID 175495376

IUPACbutyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCC)C1CCC2CCCCCC21
InChIInChI=1S/C17H28O2/c1-3-4-12-19-17(18)13(2)15-11-10-14-8-6-5-7-9-16(14)15/h14-16H,2-12H2,1H3
InChIKeyBNXRCXISWDPWNN-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds5

About butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate

butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate (PubChem CID 175495376) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
PubChem CID175495376
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namebutyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCC)C1CCC2CCCCCC21
InChIInChI=1S/C17H28O2/c1-3-4-12-19-17(18)13(2)15-11-10-14-8-6-5-7-9-16(14)15/h14-16H,2-12H2,1H3
InChIKeyBNXRCXISWDPWNN-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-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 butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The IUPAC name of butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate (CID 175495376) is butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate.
What is the SMILES notation for butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The canonical SMILES for butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate is C=C(C(=O)OCCCC)C1CCC2CCCCCC21.
What is the InChIKey of butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The InChIKey is BNXRCXISWDPWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-12-19-17(18)13(2)15-11-10-14-8-6-5-7-9-16(14)15/h14-16H,2-12H2,1H3.
What are the key properties of butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate is sourced from PubChem (CID 175495376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).