methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate

C16H24O2 — CID 163016360

IUPACmethyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
SMILESCOC(=O)/C(C)=C/CCC1=CC[C@H](C(C)C)C=C1
InChIInChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3/b13-6+/t15-/m1/s1
InChIKeyCBNQQLLPVQBVAM-MRHLJLSQSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds5

About methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate

methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate (PubChem CID 163016360) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
PubChem CID163016360
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
SMILESCOC(=O)/C(C)=C/CCC1=CC[C@H](C(C)C)C=C1
InChIInChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3/b13-6+/t15-/m1/s1
InChIKeyCBNQQLLPVQBVAM-MRHLJLSQSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate?
The IUPAC name of methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate (CID 163016360) is methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate is COC(=O)/C(C)=C/CCC1=CC[C@H](C(C)C)C=C1.
What is the InChIKey of methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate?
The InChIKey is CBNQQLLPVQBVAM-MRHLJLSQSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3/b13-6+/t15-/m1/s1.
What are the key properties of methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate?
methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate is sourced from PubChem (CID 163016360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).