octadecyl 2-methylidene-5-phenylpent-4-enoate

C30H48O2 — CID 70031046

IUPACoctadecyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32-30(31)28(2)23-22-26-29-24-19-18-20-25-29/h18-20,22,24-26H,2-17,21,23,27H2,1H3
InChIKeyNRVZLRBIOCVSMS-UHFFFAOYSA-N
MW440.71 g/mol
LogP9.45
Rot. Bonds21

About octadecyl 2-methylidene-5-phenylpent-4-enoate

octadecyl 2-methylidene-5-phenylpent-4-enoate (PubChem CID 70031046) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is octadecyl 2-methylidene-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameoctadecyl 2-methylidene-5-phenylpent-4-enoate
PubChem CID70031046
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Nameoctadecyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32-30(31)28(2)23-22-26-29-24-19-18-20-25-29/h18-20,22,24-26H,2-17,21,23,27H2,1H3
InChIKeyNRVZLRBIOCVSMS-UHFFFAOYSA-N
XLogP9.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.45
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'}

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Related Compounds

dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
CID 69023467
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
CID 88730079
butyl 4-phenylbut-3-enoate
CID 575894
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methylidene-5-phenylpent-4-enoate?
The IUPAC name of octadecyl 2-methylidene-5-phenylpent-4-enoate (CID 70031046) is octadecyl 2-methylidene-5-phenylpent-4-enoate.
What is the SMILES notation for octadecyl 2-methylidene-5-phenylpent-4-enoate?
The canonical SMILES for octadecyl 2-methylidene-5-phenylpent-4-enoate is C=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methylidene-5-phenylpent-4-enoate?
The InChIKey is NRVZLRBIOCVSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32-30(31)28(2)23-22-26-29-24-19-18-20-25-29/h18-20,22,24-26H,2-17,21,23,27H2,1H3.
What are the key properties of octadecyl 2-methylidene-5-phenylpent-4-enoate?
octadecyl 2-methylidene-5-phenylpent-4-enoate has a molecular weight of 440.71 g/mol, XLogP of 9.45, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methylidene-5-phenylpent-4-enoate is sourced from PubChem (CID 70031046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).