butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene

C26H30O2 — CID 174613110

IUPACbutyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
SMILESC=C(C)C(=O)OCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H14O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5-6-10-8(9)7(2)3/h1,3,5,7,9-12H,2,4,6,8H2;2,4-6H2,1,3H3
InChIKeyVLRIXISFNRDLBQ-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.78
Rot. Bonds4

About butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene

butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene (PubChem CID 174613110) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
PubChem CID174613110
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Namebutyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
SMILESC=C(C)C(=O)OCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H14O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5-6-10-8(9)7(2)3/h1,3,5,7,9-12H,2,4,6,8H2;2,4-6H2,1,3H3
InChIKeyVLRIXISFNRDLBQ-UHFFFAOYSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene?
The IUPAC name of butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene (CID 174613110) is butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene is C=C(C)C(=O)OCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene?
The InChIKey is VLRIXISFNRDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C8H14O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5-6-10-8(9)7(2)3/h1,3,5,7,9-12H,2,4,6,8H2;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene?
butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene has a molecular weight of 374.52 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174613110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).