butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate

C14H20O3 — CID 69369335

IUPACbutyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OCCCC
InChIInChI=1S/C14H20O3/c1-3-4-10-17-13(15)12(2)11-14(16)8-6-5-7-9-14/h5-8,16H,2-4,9-11H2,1H3
InChIKeyULCSDCNXZWTMOW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds6

About butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate

butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (PubChem CID 69369335) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
PubChem CID69369335
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebutyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OCCCC
InChIInChI=1S/C14H20O3/c1-3-4-10-17-13(15)12(2)11-14(16)8-6-5-7-9-14/h5-8,16H,2-4,9-11H2,1H3
InChIKeyULCSDCNXZWTMOW-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (CID 69369335) is butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is C=C(CC1(O)C=CC=CC1)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The InChIKey is ULCSDCNXZWTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-10-17-13(15)12(2)11-14(16)8-6-5-7-9-14/h5-8,16H,2-4,9-11H2,1H3.
What are the key properties of butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 69369335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).