7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate

C17H34O5 — CID 89169022

IUPAC7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate
SMILESCC(CCCCCO)OC(=O)OCCCCCCC(C)(C)O
InChIInChI=1S/C17H34O5/c1-15(11-7-6-9-13-18)22-16(19)21-14-10-5-4-8-12-17(2,3)20/h15,18,20H,4-14H2,1-3H3
InChIKeyPMTSCOPBLYUECX-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.80
Rot. Bonds13

About 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate

7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate (PubChem CID 89169022) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate.

Molecular Properties

Compound Name7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate
PubChem CID89169022
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate
SMILESCC(CCCCCO)OC(=O)OCCCCCCC(C)(C)O
InChIInChI=1S/C17H34O5/c1-15(11-7-6-9-13-18)22-16(19)21-14-10-5-4-8-12-17(2,3)20/h15,18,20H,4-14H2,1-3H3
InChIKeyPMTSCOPBLYUECX-UHFFFAOYSA-N
XLogP3.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
CID 118438083
6-hydroxyhexan-2-yl acetate
CID 15812148
10-hydroxydecan-2-yl propanoate
CID 123501061
8-methylnonyl propan-2-yl carbonate
CID 174595196
butan-2-yl nonyl carbonate
CID 135224877
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
bis(8-methylnonyl) carbonate
CID 23302119
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239
9-hydroxynonyl 2-hexyldecanoate
CID 118599831

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate?
The IUPAC name of 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate (CID 89169022) is 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate.
What is the SMILES notation for 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate?
The canonical SMILES for 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate is CC(CCCCCO)OC(=O)OCCCCCCC(C)(C)O.
What is the InChIKey of 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate?
The InChIKey is PMTSCOPBLYUECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-15(11-7-6-9-13-18)22-16(19)21-14-10-5-4-8-12-17(2,3)20/h15,18,20H,4-14H2,1-3H3.
What are the key properties of 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate?
7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate has a molecular weight of 318.45 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate is sourced from PubChem (CID 89169022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).