6-hydroxyhexyl 2-methylidenepentadecanoate

C22H42O3 — CID 87107597

IUPAC6-hydroxyhexyl 2-methylidenepentadecanoate
SMILESC=C(CCCCCCCCCCCCC)C(=O)OCCCCCCO
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-21(2)22(24)25-20-17-14-13-16-19-23/h23H,2-20H2,1H3
InChIKeyDHSDQKHLTKFDAV-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.34
Rot. Bonds19

About 6-hydroxyhexyl 2-methylidenepentadecanoate

6-hydroxyhexyl 2-methylidenepentadecanoate (PubChem CID 87107597) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 6-hydroxyhexyl 2-methylidenepentadecanoate.

Molecular Properties

Compound Name6-hydroxyhexyl 2-methylidenepentadecanoate
PubChem CID87107597
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name6-hydroxyhexyl 2-methylidenepentadecanoate
SMILESC=C(CCCCCCCCCCCCC)C(=O)OCCCCCCO
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-21(2)22(24)25-20-17-14-13-16-19-23/h23H,2-20H2,1H3
InChIKeyDHSDQKHLTKFDAV-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.34
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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Related Compounds

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
butyl 2-methylideneoctanoate
CID 23364330
nonyl 2-methylidenepentanoate
CID 90751965
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966
ethyl 2-methylideneicosanoate
CID 22336431

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 2-methylidenepentadecanoate?
The IUPAC name of 6-hydroxyhexyl 2-methylidenepentadecanoate (CID 87107597) is 6-hydroxyhexyl 2-methylidenepentadecanoate.
What is the SMILES notation for 6-hydroxyhexyl 2-methylidenepentadecanoate?
The canonical SMILES for 6-hydroxyhexyl 2-methylidenepentadecanoate is C=C(CCCCCCCCCCCCC)C(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 2-methylidenepentadecanoate?
The InChIKey is DHSDQKHLTKFDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-21(2)22(24)25-20-17-14-13-16-19-23/h23H,2-20H2,1H3.
What are the key properties of 6-hydroxyhexyl 2-methylidenepentadecanoate?
6-hydroxyhexyl 2-methylidenepentadecanoate has a molecular weight of 354.58 g/mol, XLogP of 6.34, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 2-methylidenepentadecanoate is sourced from PubChem (CID 87107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).