undec-10-enyl 7-undec-10-enoxyheptanoate

C29H54O3 — CID 140771622

IUPACundec-10-enyl 7-undec-10-enoxyheptanoate
SMILESC=CCCCCCCCCCOCCCCCCC(=O)OCCCCCCCCCC=C
InChIInChI=1S/C29H54O3/c1-3-5-7-9-11-13-15-18-22-26-31-27-23-20-17-21-25-29(30)32-28-24-19-16-14-12-10-8-6-4-2/h3-4H,1-2,5-28H2
InChIKeyBJWDFKSNFVFOGD-UHFFFAOYSA-N
MW450.75 g/mol
LogP9.11
Rot. Bonds27

About undec-10-enyl 7-undec-10-enoxyheptanoate

undec-10-enyl 7-undec-10-enoxyheptanoate (PubChem CID 140771622) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is undec-10-enyl 7-undec-10-enoxyheptanoate.

Molecular Properties

Compound Nameundec-10-enyl 7-undec-10-enoxyheptanoate
PubChem CID140771622
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Nameundec-10-enyl 7-undec-10-enoxyheptanoate
SMILESC=CCCCCCCCCCOCCCCCCC(=O)OCCCCCCCCCC=C
InChIInChI=1S/C29H54O3/c1-3-5-7-9-11-13-15-18-22-26-31-27-23-20-17-21-25-29(30)32-28-24-19-16-14-12-10-8-6-4-2/h3-4H,1-2,5-28H2
InChIKeyBJWDFKSNFVFOGD-UHFFFAOYSA-N
XLogP9.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
hexyl oct-7-enoate
CID 91748282
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
but-3-enyl hept-6-enoate
CID 86101121
ethane;hexyl dec-9-enoate
CID 142461660
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631
2-hydroxyethyl dec-9-enoate
CID 87084822
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl 7-undec-10-enoxyheptanoate?
The IUPAC name of undec-10-enyl 7-undec-10-enoxyheptanoate (CID 140771622) is undec-10-enyl 7-undec-10-enoxyheptanoate.
What is the SMILES notation for undec-10-enyl 7-undec-10-enoxyheptanoate?
The canonical SMILES for undec-10-enyl 7-undec-10-enoxyheptanoate is C=CCCCCCCCCCOCCCCCCC(=O)OCCCCCCCCCC=C.
What is the InChIKey of undec-10-enyl 7-undec-10-enoxyheptanoate?
The InChIKey is BJWDFKSNFVFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O3/c1-3-5-7-9-11-13-15-18-22-26-31-27-23-20-17-21-25-29(30)32-28-24-19-16-14-12-10-8-6-4-2/h3-4H,1-2,5-28H2.
What are the key properties of undec-10-enyl 7-undec-10-enoxyheptanoate?
undec-10-enyl 7-undec-10-enoxyheptanoate has a molecular weight of 450.75 g/mol, XLogP of 9.11, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl 7-undec-10-enoxyheptanoate is sourced from PubChem (CID 140771622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).