methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)

C31H36O4 — CID 160958044

IUPACmethane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
SMILESC.C=CC(=O)OCCCC#Cc1ccc(C)cc1.C=CC(=O)OCCCC#Cc1ccc(C)cc1
InChIInChI=1S/2C15H16O2.CH4/c2*1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14;/h2*3,8-11H,1,4,6,12H2,2H3;1H4
InChIKeySWQPMZKAQQBFEH-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.35
Rot. Bonds8

About methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)

methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate) (PubChem CID 160958044) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate).

Molecular Properties

Compound Namemethane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
PubChem CID160958044
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Namemethane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
SMILESC.C=CC(=O)OCCCC#Cc1ccc(C)cc1.C=CC(=O)OCCCC#Cc1ccc(C)cc1
InChIInChI=1S/2C15H16O2.CH4/c2*1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14;/h2*3,8-11H,1,4,6,12H2,2H3;1H4
InChIKeySWQPMZKAQQBFEH-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
4-(4-methylphenyl)but-3-ynyl carbamate
CID 135084426
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173

Frequently Asked Questions

What is the IUPAC name of methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)?
The IUPAC name of methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate) (CID 160958044) is methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate).
What is the SMILES notation for methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)?
The canonical SMILES for methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate) is C.C=CC(=O)OCCCC#Cc1ccc(C)cc1.C=CC(=O)OCCCC#Cc1ccc(C)cc1.
What is the InChIKey of methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)?
The InChIKey is SWQPMZKAQQBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16O2.CH4/c2*1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14;/h2*3,8-11H,1,4,6,12H2,2H3;1H4.
What are the key properties of methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)?
methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate) has a molecular weight of 472.63 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate) is sourced from PubChem (CID 160958044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).