hexa-1,5-diene;propane;propan-1-ol

C12H26O — CID 145351847

IUPAChexa-1,5-diene;propane;propan-1-ol
SMILESC=CCCC=C.CCC.CCCO
InChIInChI=1S/C6H10.C3H8O.C3H8/c1-3-5-6-4-2;1-2-3-4;1-3-2/h3-4H,1-2,5-6H2;4H,2-3H2,1H3;3H2,1-2H3
InChIKeyOMANRFAQIQOHOG-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.94
Rot. Bonds4

About hexa-1,5-diene;propane;propan-1-ol

hexa-1,5-diene;propane;propan-1-ol (PubChem CID 145351847) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is hexa-1,5-diene;propane;propan-1-ol.

Molecular Properties

Compound Namehexa-1,5-diene;propane;propan-1-ol
PubChem CID145351847
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Namehexa-1,5-diene;propane;propan-1-ol
SMILESC=CCCC=C.CCC.CCCO
InChIInChI=1S/C6H10.C3H8O.C3H8/c1-3-5-6-4-2;1-2-3-4;1-3-2/h3-4H,1-2,5-6H2;4H,2-3H2,1H3;3H2,1-2H3
InChIKeyOMANRFAQIQOHOG-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-Octen-1-ol, (3Z)-
CID 5364519
4-Penten-1-OL
CID 13181
trans-3-Octen-1-ol
CID 5364475
4-Octen-1-ol, (4Z)-
CID 5352836
3-Octen-1-ol
CID 28937
(E)-non-4-en-1-ol
CID 10855571
(4Z,7E)-deca-4,7-dien-1-ol
CID 131753014
4-Octen-1-ol
CID 522281
z-Pentenol
CID 10011839
Pent-1-en-1-ol
CID 53438915
Oct-4-en-1-ol
CID 5463444
(Z)-4-Nonen-1-ol
CID 11105473

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diene;propane;propan-1-ol?
The IUPAC name of hexa-1,5-diene;propane;propan-1-ol (CID 145351847) is hexa-1,5-diene;propane;propan-1-ol.
What is the SMILES notation for hexa-1,5-diene;propane;propan-1-ol?
The canonical SMILES for hexa-1,5-diene;propane;propan-1-ol is C=CCCC=C.CCC.CCCO.
What is the InChIKey of hexa-1,5-diene;propane;propan-1-ol?
The InChIKey is OMANRFAQIQOHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C3H8O.C3H8/c1-3-5-6-4-2;1-2-3-4;1-3-2/h3-4H,1-2,5-6H2;4H,2-3H2,1H3;3H2,1-2H3.
What are the key properties of hexa-1,5-diene;propane;propan-1-ol?
hexa-1,5-diene;propane;propan-1-ol has a molecular weight of 186.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene;propane;propan-1-ol is sourced from PubChem (CID 145351847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).