ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate

C25H32O3 — CID 123694377

IUPACethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate
SMILESC=CC(CC)(C(C)C)C1C=CC(C2=C3CC3C(C(=O)OCC)=C(C)O2)=CC1=C
InChIInChI=1S/C25H32O3/c1-8-25(9-2,15(4)5)21-12-11-18(13-16(21)6)23-20-14-19(20)22(17(7)28-23)24(26)27-10-3/h8,11-13,15,19,21H,1,6,9-10,14H2,2-5,7H3
InChIKeyQLKGDPLPPLECPN-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.03
Rot. Bonds7

About ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate

ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate (PubChem CID 123694377) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate
PubChem CID123694377
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Nameethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate
SMILESC=CC(CC)(C(C)C)C1C=CC(C2=C3CC3C(C(=O)OCC)=C(C)O2)=CC1=C
InChIInChI=1S/C25H32O3/c1-8-25(9-2,15(4)5)21-12-11-18(13-16(21)6)23-20-14-19(20)22(17(7)28-23)24(26)27-10-3/h8,11-13,15,19,21H,1,6,9-10,14H2,2-5,7H3
InChIKeyQLKGDPLPPLECPN-UHFFFAOYSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate with MolForge

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Related Compounds

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CID 89474217
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CID 143207582
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate?
The IUPAC name of ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate (CID 123694377) is ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate is C=CC(CC)(C(C)C)C1C=CC(C2=C3CC3C(C(=O)OCC)=C(C)O2)=CC1=C.
What is the InChIKey of ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate?
The InChIKey is QLKGDPLPPLECPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-8-25(9-2,15(4)5)21-12-11-18(13-16(21)6)23-20-14-19(20)22(17(7)28-23)24(26)27-10-3/h8,11-13,15,19,21H,1,6,9-10,14H2,2-5,7H3.
What are the key properties of ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate?
ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-ethyl-4-methylpent-1-en-3-yl)-3-methylidenecyclohexa-1,5-dien-1-yl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1,4-diene-5-carboxylate is sourced from PubChem (CID 123694377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).