ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate

C18H32O2 — CID 142062038

IUPACethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC1=CC=CCC=C1C.CC.CC.CC
InChIInChI=1S/C12H14O2.3C2H6/c1-3-7-12(13)14-11-9-6-4-5-8-10(11)2;3*1-2/h3-4,6-9H,5H2,1-2H3;3*1-2H3/b7-3-;;;
InChIKeyOHINYEAVZAOVPV-RZBDIMBASA-N
MW280.45 g/mol
LogP5.97
Rot. Bonds2

About ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate

ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate (PubChem CID 142062038) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate.

Molecular Properties

Compound Nameethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate
PubChem CID142062038
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Nameethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC1=CC=CCC=C1C.CC.CC.CC
InChIInChI=1S/C12H14O2.3C2H6/c1-3-7-12(13)14-11-9-6-4-5-8-10(11)2;3*1-2/h3-4,6-9H,5H2,1-2H3;3*1-2H3/b7-3-;;;
InChIKeyOHINYEAVZAOVPV-RZBDIMBASA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate with MolForge

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Related Compounds

dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
CID 18347223
cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate
CID 145320664
ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 143029310
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
CID 174180007
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate
CID 173264041
N,N-dimethyl-N'-[N'-(7-methylcyclohepta-1,3,6-trien-1-yl)carbamimidoyl]ethanimidamide
CID 142229617
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 142315513

Frequently Asked Questions

What is the IUPAC name of ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate?
The IUPAC name of ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate (CID 142062038) is ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate.
What is the SMILES notation for ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate?
The canonical SMILES for ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate is C/C=C\C(=O)OC1=CC=CCC=C1C.CC.CC.CC.
What is the InChIKey of ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate?
The InChIKey is OHINYEAVZAOVPV-RZBDIMBASA-N. The full InChI is InChI=1S/C12H14O2.3C2H6/c1-3-7-12(13)14-11-9-6-4-5-8-10(11)2;3*1-2/h3-4,6-9H,5H2,1-2H3;3*1-2H3/b7-3-;;;.
What are the key properties of ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate?
ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate is sourced from PubChem (CID 142062038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).