1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate

C24H46O7 — CID 57316550

IUPAC1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate
SMILESCCCC(CCCO)OC=C(OC(CCC)CCCO)C(=O)OC(CCC)CCCO
InChIInChI=1S/C24H46O7/c1-4-10-20(13-7-16-25)29-19-23(30-21(11-5-2)14-8-17-26)24(28)31-22(12-6-3)15-9-18-27/h19-22,25-27H,4-18H2,1-3H3
InChIKeyIKXVFZUKKNCOAC-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.23
Rot. Bonds21

About 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate

1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate (PubChem CID 57316550) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate.

Molecular Properties

Compound Name1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate
PubChem CID57316550
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate
SMILESCCCC(CCCO)OC=C(OC(CCC)CCCO)C(=O)OC(CCC)CCCO
InChIInChI=1S/C24H46O7/c1-4-10-20(13-7-16-25)29-19-23(30-21(11-5-2)14-8-17-26)24(28)31-22(12-6-3)15-9-18-27/h19-22,25-27H,4-18H2,1-3H3
InChIKeyIKXVFZUKKNCOAC-UHFFFAOYSA-N
XLogP4.23
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethenoxyoctan-1-ol
CID 87185132
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
4-octan-4-yloxy-2,3,4-trioxobutanoic acid
CID 90415246
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
16-hydroxyhexadecan-8-yl acetate
CID 175427631
6-hydroxyhexan-3-yl butanoate
CID 118892653
(313C)heptan-4-yl acetate
CID 117065532
1-hydroxyoctan-3-yl 2-methylnon-2-enoate
CID 141221843
1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate
CID 121267059

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate?
The IUPAC name of 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate (CID 57316550) is 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate.
What is the SMILES notation for 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate?
The canonical SMILES for 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate is CCCC(CCCO)OC=C(OC(CCC)CCCO)C(=O)OC(CCC)CCCO.
What is the InChIKey of 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate?
The InChIKey is IKXVFZUKKNCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7/c1-4-10-20(13-7-16-25)29-19-23(30-21(11-5-2)14-8-17-26)24(28)31-22(12-6-3)15-9-18-27/h19-22,25-27H,4-18H2,1-3H3.
What are the key properties of 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate?
1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate has a molecular weight of 446.63 g/mol, XLogP of 4.23, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyheptan-4-yl 2,3-bis(1-hydroxyheptan-4-yloxy)prop-2-enoate is sourced from PubChem (CID 57316550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).